MiMeDB: Showing metabocard for 2-(a-Hydroxyethyl)thiamine diphosphate (MMDBc0047787)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:37 UTC

Update Date

2022-09-01 01:48:30 UTC

Metabolite ID

MMDBc0047787

Metabolite Identification

Common Name

2-(a-Hydroxyethyl)thiamine diphosphate

Description

2-(a-Hydroxyethyl)thiamine diphosphate, also known as 2-hydroxyethyl-THPP, belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group. 2-(a-Hydroxyethyl)thiamine diphosphate exists in all living species, ranging from bacteria to plants to humans. 2-(a-Hydroxyethyl)thiamine diphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-(a-hydroxyethyl)thiamine diphosphate a potential biomarker for the consumption of these foods. 2-(a-Hydroxyethyl)thiamine diphosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 2-(a-Hydroxyethyl)thiamine diphosphate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219482D          

 29 30  0  0  0  0            999 V2000
   11.6999   -3.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7233   -3.5132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0287   -2.9320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383   -4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3906   -3.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8492   -3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0558   -3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -6.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -4.9532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3778   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329   -4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -8.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   -4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3778   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124   -4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -5.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -6.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  5 17  1  0  0  0  0
  9 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  1  13   1
M  END

HMDB0003904
     RDKit          3D
2-(a-Hydroxyethyl)thiamine diphosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5184    3.6600    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.5969    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.7619    1.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.7969    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.6299   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.3864   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.2158   -1.0784 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4739   -2.3318   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.9329    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -4.1874   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -3.3094    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.9660   -0.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.7614   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -1.6376   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.5826   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.5339   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.6415   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6417    0.2736   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    2.1713   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5942    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    1.3787    2.5337 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8608    1.5648    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.4227    3.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.8833    2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.9124   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.3243   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.4810   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.3491   -1.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    2.4442    0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    4.6798    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    3.5689    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    3.5575    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.1496    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.0611   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.1228   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -2.2488    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -4.0175   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -4.2804   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -5.0966   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -4.1489    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.3303   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -2.6287   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.4077   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.8504    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2713   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.8920    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    3.2253    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.6415   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1679   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.1667   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.9736   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.6212   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 13 25  2  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 25  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
M  CHG  1   7   1
M  END


  Mrv0541 02231219482D          

 29 30  0  0  0  0            999 V2000
   11.6999   -3.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7233   -3.5132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0287   -2.9320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383   -4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3906   -3.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8492   -3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0558   -3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -6.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -4.9532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3778   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329   -4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -8.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   -4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3778   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124   -4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -5.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -6.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  5 17  1  0  0  0  0
  9 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
MMDBc0047787

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <INCHI_KEY>
RRUVJGASJONMDY-UHFFFAOYSA-O

> <FORMULA>
C14H23N4O8P2S

> <MOLECULAR_WEIGHT>
469.367

> <EXACT_MASS>
469.071182446

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.310059752283976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-6.934773039591691

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.197843720779322

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778305054463372

> <JCHEM_PKA_STRONGEST_BASIC>
5.531124960768812

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
116.57950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-Hydroxyethyl-ThPP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003904
     RDKit          3D
2-(a-Hydroxyethyl)thiamine diphosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5184    3.6600    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.5969    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.7619    1.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.7969    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.6299   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.3864   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.2158   -1.0784 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4739   -2.3318   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.9329    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -4.1874   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -3.3094    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.9660   -0.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.7614   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -1.6376   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.5826   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.5339   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.6415   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6417    0.2736   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    2.1713   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5942    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    1.3787    2.5337 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8608    1.5648    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.4227    3.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.8833    2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.9124   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.3243   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.4810   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.3491   -1.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    2.4442    0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    4.6798    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    3.5689    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    3.5575    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.1496    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.0611   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.1228   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -2.2488    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -4.0175   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -4.2804   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -5.0966   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -4.1489    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.3303   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -2.6287   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.4077   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.8504    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2713   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.8920    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    3.2253    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.6415   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1679   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.1667   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.9736   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.6212   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 13 25  2  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 25  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
M  CHG  1   7   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      21.840  -7.394   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      27.483  -6.558   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      29.920  -5.473   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      28.388  -5.312   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.578  -7.804   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.729  -7.463   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.081  -3.941   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.452  -5.634   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.509  -5.178   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.237  -5.653   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      29.759  -7.005   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      16.171 -11.556   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      20.173  -9.246   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0      17.505 -13.866   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      20.173 -13.866   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      19.189  -6.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.047  -7.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.141  -8.889   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.839 -10.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.724  -7.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.839 -16.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.900 -11.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.333  -7.714   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.839 -14.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.505 -12.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.610  -8.728   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.579  -9.872   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.839 -11.556   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.173 -12.326   0.000  0.00  0.00           C+0
CONECT    1   23   26                                                       
CONECT    2    4    5    6   10                                             
CONECT    3    4    7    8   11                                             
CONECT    4    2    3                                                       
CONECT    5    2   17                                                       
CONECT    6    2                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9   16                                                            
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12   25                                                            
CONECT   13   19   23   27                                                  
CONECT   14   24   25                                                       
CONECT   15   24   29                                                       
CONECT   16    9   20   23                                                  
CONECT   17    5   18                                                       
CONECT   18   17   26                                                       
CONECT   19   13   28                                                       
CONECT   20   16                                                            
CONECT   21   24                                                            
CONECT   22   27                                                            
CONECT   23    1   13   16                                                  
CONECT   24   14   15   21                                                  
CONECT   25   12   14   28                                                  
CONECT   26    1   18   27                                                  
CONECT   27   13   22   26                                                  
CONECT   28   19   25   29                                                  
CONECT   29   15   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0003904
HETATM    1  C1  UNL     1      -3.518   3.660   2.577  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.236   2.597   1.567  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.190   1.762   1.686  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.925   0.797   0.780  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.729   0.630  -0.315  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.531  -0.386  -1.356  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.331  -1.216  -1.078  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -1.474  -2.332  -0.354  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.700  -2.933   0.262  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.120  -4.187  -0.498  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.338  -3.309   1.573  1.00  0.00           O  
HETATM   12  S1  UNL     1       0.096  -2.966  -0.265  1.00  0.00           S  
HETATM   13  C9  UNL     1       0.895  -1.761  -1.174  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.358  -1.638  -1.538  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.021  -0.583  -0.678  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.363  -0.534  -1.078  1.00  0.00           O  
HETATM   17  P1  UNL     1       5.178   0.642  -0.145  1.00  0.00           P  
HETATM   18  O3  UNL     1       6.642   0.274  -0.121  1.00  0.00           O  
HETATM   19  O4  UNL     1       4.948   2.171  -0.805  1.00  0.00           O  
HETATM   20  O5  UNL     1       4.488   0.594   1.397  1.00  0.00           O  
HETATM   21  P2  UNL     1       5.454   1.379   2.534  1.00  0.00           P  
HETATM   22  O6  UNL     1       6.861   1.565   2.029  1.00  0.00           O  
HETATM   23  O7  UNL     1       5.545   0.423   3.933  1.00  0.00           O  
HETATM   24  O8  UNL     1       4.822   2.883   2.979  1.00  0.00           O  
HETATM   25  C12 UNL     1      -0.134  -0.912  -1.503  1.00  0.00           C  
HETATM   26  C13 UNL     1       0.178   0.324  -2.329  1.00  0.00           C  
HETATM   27  C14 UNL     1      -3.804   1.481  -0.445  1.00  0.00           C  
HETATM   28  N3  UNL     1      -4.676   1.349  -1.572  1.00  0.00           N  
HETATM   29  N4  UNL     1      -4.035   2.444   0.496  1.00  0.00           N  
HETATM   30  H1  UNL     1      -3.437   4.680   2.118  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.563   3.569   2.970  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.816   3.557   3.412  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.083   0.150   0.904  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.430  -1.061  -1.458  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.467   0.123  -2.330  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.542  -2.249   0.258  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.792  -4.017  -1.558  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.231  -4.280  -0.486  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.647  -5.097  -0.074  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.820  -4.149   1.556  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.473  -1.330  -2.598  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.801  -2.629  -1.402  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.574   0.408  -0.886  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.008  -0.850   0.393  1.00  0.00           H  
HETATM   45  H16 UNL     1       5.538   2.271  -1.612  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.184   0.892   4.537  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.244   3.225   2.258  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.658   0.641  -2.948  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.117   0.168  -2.887  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.395   1.167  -1.615  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.544   1.974  -2.409  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.413   0.621  -1.499  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   29
CONECT    3    4
CONECT    4    5    5   33
CONECT    5    6   27
CONECT    6    7   34   35
CONECT    7    8    8   25
CONECT    8    9   12
CONECT    9   10   11   36
CONECT   10   37   38   39
CONECT   11   40
CONECT   12   13
CONECT   13   14   25   25
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   45
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   46
CONECT   24   47
CONECT   25   26
CONECT   26   48   49   50
CONECT   27   28   29   29
CONECT   28   51   52
END

HMDB0003904
     RDKit          3D
2-(a-Hydroxyethyl)thiamine diphosphate
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5184    3.6600    2.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.5969    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.7619    1.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246    0.7969    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.6299   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.3864   -1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.2158   -1.0784 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4739   -2.3318   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -2.9329    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -4.1874   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -3.3094    1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.9660   -0.2654 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -1.7614   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -1.6376   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.5826   -0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.5339   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.6415   -0.1453 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6417    0.2736   -0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    2.1713   -0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5942    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540    1.3787    2.5337 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8608    1.5648    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.4227    3.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.8833    2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -0.9124   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.3243   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.4810   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    1.3491   -1.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    2.4442    0.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    4.6798    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    3.5689    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    3.5575    3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.1496    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -1.0611   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.1228   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -2.2488    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -4.0175   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -4.2804   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -5.0966   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -4.1489    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.3303   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -2.6287   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.4077   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.8504    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2713   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.8920    4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    3.2253    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    0.6415   -2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1679   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.1667   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    1.9736   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.6212   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 13 25  2  0
 25 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 25  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
M  CHG  1   7   1
M  END

Synonyms

Value	Source
2-(alpha-Hydroxyethyl)thiamine diphosphate	ChEBI
2-Hydroxyethyl-THPP	ChEBI
2-(a-Hydroxyethyl)thiamine diphosphoric acid	Generator
2-(alpha-Hydroxyethyl)thiamine diphosphoric acid	Generator
2-(Α-hydroxyethyl)thiamine diphosphate	Generator
2-(Α-hydroxyethyl)thiamine diphosphoric acid	Generator
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,p'-dioxide	HMDB
3-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8ci)	HMDB
Thiazolium	HMDB

Molecular Formula

C₁₄H₂₃N₄O₈P₂S

Average Mass

469.367

Monoisotopic Mass

469.071182446

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium

Traditional Name

2-Hydroxyethyl-ThPP

CAS Registry Number

Not Available

SMILES

CC(O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

InChI Identifier

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

InChI Key

RRUVJGASJONMDY-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiamine phosphates. These are thiamine derivatives in which the hydroxyl group of the ethanol moiety is substituted by a phosphate group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiamine phosphates

Alternative Parents

Substituents

Thiamine-phosphate
Organic pyrophosphate
2,4,5-trisubstituted 1,3-thiazole
Aminopyrimidine
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azole
Thiazole
Secondary alcohol
Azacycle
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic alcohol
Organic oxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiamine phosphate (CHEBI:978 )
1,3-thiazolium cation (CHEBI:978 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.09 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-6.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.58 m³·mol⁻¹	ChemAxon
Polarizability	42.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-7935300000-0b34a7fca682f8a54c08	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004j-6902440000-140c534b7a34d2b16ee4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0010900000-edc3bde291066610b257	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-6105900000-00a7fd6e1e5ff7ec29f3	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-8890500000-4cdd741793f8ee1a2bec	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-7931ef394e437f66ed47	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9100200000-d75312b43c4b5a131db6	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00bj-9000000000-6e1658898bc7c721e474	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-0603900000-82b7c28c4be6ddfaa3f2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-0907300000-f357687aa15a122efae0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2900000000-4e0cf5cd46cb10b9f12f	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	484.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	510.5
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	79.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	294.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	304.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	196.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	412.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	866.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	309.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	145.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	412.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	158.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	61.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	572.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	613.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-24	50.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	229.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	637.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	565.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_1	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	2691.38
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_2	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	3208.96
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_3	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2093.54
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_4	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1719.72
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_5	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	2768.28
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_6	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2171.82
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_7	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	3231.81
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_8	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1912.15
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_9	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1421.54
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_10	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1591.77
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_11	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1406.55
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_12	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1398.21
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_13	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2505.68
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_14	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1863.49
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_15	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1414.84
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_16	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2127.35
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_17	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2538.74
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_18	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2350.06
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_19	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2189.68
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_20	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2820.21
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_21	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1700.2
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_22	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1743.01
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_23	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2494.14
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_24	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1069.07
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_25	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1288.01
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_26	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1868.73
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_27	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1778.1
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_28	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1970.24
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_29	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2378.36
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_30	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2148.95
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_31	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1923.9
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_32	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	3225.75
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_33	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1875.32
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_34	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1079.09
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_1	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	1989.89
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_2	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	1337.47
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_3	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2546.94
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_4	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2098.35
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_5	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2301.55
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_6	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2317.28
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_7	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2771.18
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_8	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2998.75
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_9	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1979.26
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_10	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2685.31
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_11	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1102.35
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_12	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1419.57
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_13	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1396.1
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_14	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1292.52
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_15	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1210.41
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_16	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1770.9
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_17	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1483.13
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_18	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2628.39
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_19	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	819.013
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_20	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	861.637
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_21	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1184.71
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_22	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1428.51
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_23	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2288.4
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_24	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2725.01
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_25	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1277.94
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_26	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2159.21
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_27	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2001.52
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_28	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1982.71
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_29	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2079.89
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_30	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	3502.44
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_31	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2614.37
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_32	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1742.96
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_33	CC1=NC=C(C[N+]2=C(C(C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1861.46
Gas Chromatography	2-(a-Hydroxyethyl)thiamine diphosphate_TMS_34	CC1=NC=C(C[N+]2=C(C(C)O)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	993.804

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191688	Pyruvate dehydrogenase E1 component subunit beta, mitochondrial	Enzyme	P11177	Homo sapiens
MMDBp0191720	Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	Enzyme	P08559	Homo sapiens
MMDBp0191724	Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial	Enzyme	P29803	Homo sapiens
MMDBp0192105	2-oxoglutarate dehydrogenase, mitochondrial	Enzyme	Q02218	Homo sapiens
MMDBp0194154	Acetolactate synthase-like protein	Unknown	A1L0T0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Pyruvate oxidation		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Ochrobactrum anthropi Pseudomonas stutzeri Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Bacillus amyloliquefaciens Streptococcus pneumoniae Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Akkermansia muciniphila ATCC BAA-835 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bifidobacterium longum NCC2705 Blautia hansenii DSM 20583 Blautia obeum A2-162 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Campylobacter fetus subsp. fetus 82-40 Campylobacter hominis ATCC BAA-381 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Collinsella aerofaciens Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Enterococcus faecalis Eubacterium rectale ATCC 33656 Eubacterium siraeum 70/3 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Haemophilus parainfluenzae T3T1 Lactobacillus paracasei Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Roseburia hominis A2-183 Ruminococcus bicirculans Ruminococcus torques L2-14 Streptococcus salivarius lactobacillus vaginalis Buchnera aphidicola Pelobacter carbinolicus Campylobacter concisus Campylobacter curvus Campylobacter lari Campylobacter rectus Campylobacter showae Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Campylobacter gracilis Fusobacterium periodonticum Fusobacterium ulcerans Syntrophomonas wolfei Desulfovibrio piger Acidithiobacillus ferrooxidans Cytophaga hutchinsonii Capnocytophaga ochracea Capnocytophaga sputigena Rhodopseudomonas palustris Leuconostoc mesenteroides Ruminococcus albus Staphylococcus epidermidis Deinococcus radiodurans Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equinus Streptococcus equi Streptococcus uberis Enterococcus gallinarum Lancefieldella rimae Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Lactobacillus sakei Listeria monocytogenes Actinomyces viscosus Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Mycobacterium avium Mycoplasma capricolum Mycoplasma hyopneumoniae Mycoplasma mobile Thermotoga neapolitana Xylella fastidiosa Roseobacter denitrificans Staphylococcus lugdunensis Acidothermus cellulolyticus Mycoplasma penetrans Neisseria subflava Staphylococcus saprophyticus Caldicellulosiruptor bescii Enterococcus avium Helicobacter pullorum Thiobacillus denitrificans Helicobacter bilis Enterococcus casseliflavus Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Leptotrichia buccalis Actinosynnema mirum Caldicellulosiruptor saccharolyticus Enterococcus cecorum Streptococcus cristatus Brachyspira pilosicoli Blautia hydrogenotrophica Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Sodalis glossinidius Streptococcus peroris Enterobacter cancerogenus Bacillus clausii Bacillus pseudofirmus Clostridium methylpentosum Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Streptococcus lutetiensis Burkholderia ambifaria Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Alicycliphilus denitrificans Shewanella denitrificans Methylocella silvestris Escherichia albertii Subdoligranulum variabile Geobacter bemidjiensis Lactobacillus antri Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Geobacter lovleyi Streptococcus gallolyticus Bacteroides intestinalis Coprococcus comes Actinomyces oris Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes shahii Bacteroides xylanisolvens Blautia hansenii Blautia obeum Campylobacter coli Campylobacter hominis Campylobacter jejuni Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Fusobacterium nucleatum Haemophilus parainfluenzae Klebsiella variicola Lactococcus lactis Parabacteroides goldsteinii Streptococcus parasanguinis Streptococcus suis Streptococcus thermophiles Veillonella parvula Rothia dentocariosa Rothia mucilaginosa Granulicatella adiacens Actinomyces graevenitzii Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Arcanobacterium haemolyticum DSM 20595 Atopobium parvulum DSM 20469 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bradyrhizobium japonicum USDA 110 Buchnera aphidicola str. APS (Acyrthosiphon pisum) Buchnera aphidicola str. Sg (Schizaphis graminum) Buchnera aphidicola str. Bp (Baizongia pistaciae) Buchnera aphidicola str. Cc (Cinara cedri) Buchnera aphidicola str. 5A (Acyrthosiphon pisum) Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Campylobacter lari RM2100 Capnocytophaga ochracea DSM 7271 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium aurimucosum ATCC 700975 Corynebacterium kroppenstedtii DSM 44385 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lactobacillus sakei subsp. sakei 23K Lactobacillus brevis ATCC 367 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Leuconostoc mesenteroides subsp. mesenteroides ATCC 8293 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Mobiluncus curtisii ATCC 43063 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Tropheryma whipplei str. Twist Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Pediococcus pentosaceus ATCC 25745 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Rothia mucilaginosa DY-18 Rothia dentocariosa ATCC 17931 Ruminococcus albus 7 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus thermophilus LMG 18311 Streptococcus pyogenes MGAS9429 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Streptococcus oralis Uo5 Sulfolobus solfataricus P2 Vibrio parahaemolyticus RIMD 2210633 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D22 Odoribacter laneus YIT 12061 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella buccae ATCC 33574 Prevotella salivae DSM 15606 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Bacteroides dorei DSM 17855 Spirosoma linguale Cetobacterium somerae ATCC BAA-474 Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA Thermodesulfovibrio yellowstonii Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Ehrlichia chaffeensis Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Parasutterella excrementihominis YIT 11859 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Arcobacter butzleri Campylobacter gracilis RM3268 Campylobacter hyointestinalis Campylobacter rectus RM3267 Campylobacter showae CSUNSWCD Helicobacter bilis ATCC 43879 Helicobacter pullorum MIT 98-5489 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Brachyspira pilosicoli B2904 Acetomicrobium hydrogeniformans Actinomyces graevenitzii C83 Actinomyces naeslundii Actinomyces naeslundii str. Howell 279 Actinomyces urogenitalis DSM 15434 Actinomyces viscosus C505 Mobiluncus curtisii Trueperella pyogenes Corynebacterium amycolatum Corynebacterium aurimucosum Corynebacterium durum Corynebacterium durum F0235 Corynebacterium tuberculostearicum Corynebacterium tuberculostearicum SK141 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Rothia aeria F0474 Cellulosimicrobium cellulans Tropheryma whipplei Propionibacterium Streptomyces avermitilis Thermomonospora curvata Lancefieldella rimae ATCC 49626 Olsenella profusa F0195 Collinsella tanakaei YIT 12063 Slackia exigua ATCC 700122 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Granulicatella adiacens ATCC 49175 Granulicatella elegans Granulicatella elegans ATCC 700633 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus antri DSM 16041 Lactobacillus coleohominis 101-4-CHN Lactobacillus mucosae LM1 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Oenococcus oeni Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus australis ATCC 700641 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus equinus ATCC 9812 Streptococcus infantis ATCC 700779 Streptococcus lutetiensis 033 Streptococcus vestibularis F0396 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 [Ruminococcus] torques ATCC 27756 Roseburia inulinivorans DSM 16841 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus callidus ATCC 27760 Subdoligranulum variabile DSM 15176 [Eubacterium] siraeum DSM 15702 [Clostridium] innocuum 2959 [Clostridium] spiroforme DSM 1552 Holdemania filiformis DSM 12042 Kandleria vitulina Kandleria vitulina DSM 20405 Acidaminococcus intestini Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Anaerococcus hydrogenalis DSM 7454 Anaerococcus vaginalis ATCC 51170 Parvimonas micra ATCC 33270 Halococcus morrhuae DSM 1307 Halococcus morrhuae Streptomyces coelicolor A3(2) Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Eggerthella sp. YY7918 Faecalitalea cylindroides T2-87 Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Acholeplasma laidlawii PG-8A Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Beutenbergia cavernae DSM 12333 Butyrivibrio proteoclasticus B316 Caldicellulosiruptor bescii DSM 6725 Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium novyi NT Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Conexibacter woesei DSM 14684 Corynebacterium jeikeium K411 Corynebacterium glutamicum R Corynebacterium urealyticum DSM 7109 Corynebacterium resistens DSM 45100 Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Deinococcus proteolyticus MRP Desulfotomaculum reducens MI-1 Frankia alni ACN14a Frankia sp. EuI1c Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Jonesia denitrificans DSM 20603 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Macrococcus caseolyticus JCSC5402 Meiothermus ruber DSM 1279 Mycobacterium leprae TN Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium leprae Br4923 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Natranaerobius thermophilus JW/NM-WN-LF Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Oceanobacillus iheyensis HTE831 Caldicellulosiruptor saccharolyticus DSM 8903 Mycoplasma conjunctivae HRC/581 Bacillus tusciae DSM 2912 Mycoplasma leachii PG50 Thermobaculum terrenum ATCC BAA-798 Oenococcus oeni PSU-1 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Saccharomonospora viridis DSM 43017 Salinispora tropica CNB-440 Sanguibacter keddieii DSM 10542 Sphaerobacter thermophilus DSM 20745 Stackebrandtia nassauensis DSM 44728 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Xylanimonas cellulosilytica DSM 15894 Aspergillus nomiae NRRL 13137 Aspergillus novofumigatus Aspergillus novofumigatus IBT 16806 Aspergillus parasiticus SU-1 Aspergillus phoenicis Aspergillus ruber Aspergillus sclerotioniger Aspergillus glaucus Aspergillus aculeatus ATCC 16872 Aspergillus leporis Aspergillus niger ATCC 1015 Aspergillus oryzae RIB40 Aspergillus terreus NIH2624 Aspergillus wentii Aspergillus clavatus NRRL 1 Aspergillus fischeri NRRL 181 Aspergillus fumigatus A1163 Aspergillus fumigatus Af293 Aspergillus calidoustus Aspergillus nidulans FGSC A4 Aspergillus taichungensis Aspergillus tamarii Aspergillus thermomutatus Aspergillus tubingensis Aspergillus violaceofuscus Aspergillus viridinutans Penicillium brasilianum Penicillium brevicompactum Penicillium canescens Penicillium chermesinum Penicillium citrinum Penicillium concentricum Penicillium daleae Penicillium griseofulvum Penicillium hordei Penicillium italicum Penicillium nalgiovense Penicillium oxalicum Penicillium polonicum Penicillium roqueforti FM164 Penicillium solitum Penicillium steckii Penicillium thymicola Penicillium vulpinum Verticillium alfalfae VaMs.102 Trichoderma arundinaceum Trichoderma asperellum Trichoderma atroviride IMI 206040 Trichoderma citrinoviride Trichoderma harzianum Trichoderma longibrachiatum Trichoderma parareesei Trichoderma reesei QM6a Trichoderma virens Trichoderma virens Gv29-8 Fusarium acutatum Fusarium fujikuroi IMI 58289 Fusarium mangiferae Fusarium nygamai Fusarium proliferatum ET1 Fusarium subglutinans Fusarium verticillioides 7600 Fusarium heterosporum Fusarium equiseti Fusarium oxysporum Fo5176 Fusarium oxysporum f. sp. lycopersici 4287 Fusarium austroamericanum Fusarium graminearum PH-1 Fusarium poae Fusarium pseudograminearum CS3096 Fusarium sporotrichioides Fusarium vanettenii Fusarium vanettenii 77-13-4 Fusarium tricinctum Paraburkholderia graminis C4D1M Schaalia cardiffensis F0333 Schaalia odontolytica ATCC 17982 Schaalia turicensis ACS-279-V-Col4 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Anaerobutyricum hallii DSM 3353 Absiella dolichum DSM 3991 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Bartonella bacilliformis KC583 Bartonella tribocorum CIP 105476 Bartonella grahamii as4aup Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Brachyspira murdochii DSM 12563 Brachyspira pilosicoli 95/1000 Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella abortus bv. 1 str. 9-941 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Blochmannia floridanus Candidatus Blochmannia pennsylvanicus str. BPEN Candidatus Hamiltonella defensa 5AT (Acyrthosiphon pisum) Candidatus Koribacter versatilis Ellin345 Candidatus Moranella endobia PCIT Candidatus Pelagibacter ubique HTCC1062 Candidatus Protochlamydia amoebophila UWE25 Candidatus Riesia pediculicola USDA Capnocytophaga canimorsus Cc5 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Cellulophaga algicola DSM 14237 Cellvibrio japonicus Ueda107 Cellvibrio gilvus ATCC 13127 Chitinophaga pinensis DSM 2588 Chlamydophila caviae GPIC Chlamydophila felis Fe/C-56 Chlamydophila pecorum E58 Chloroflexus aurantiacus J-10-fl Chloroflexus aggregans DSM 9485 Chloroherpeton thalassium ATCC 35110 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Coxiella burnetii RSA 493 Coxiella burnetii Dugway 5J108-111 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Cytophaga hutchinsonii ATCC 33406 Deinococcus deserti VCD115 Desulfitobacterium hafniense Y51 Desulfitobacterium hafniense DCB-2 Desulfotalea psychrophila LSv54 Dichelobacter nodosus VCS1703A Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Ehrlichia ruminantium str. Welgevonden Ehrlichia chaffeensis str. Arkansas Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Fervidobacterium nodosum Rt17-B1 Flavobacterium psychrophilum JIP02/86 Francisella tularensis subsp. holarctica LVS Geobacter metallireducens GS-15 Geobacter uraniireducens Rf4 Geobacter lovleyi SZ Geobacter bemidjiensis Bem Geobacter sp. FRC-32 Geobacter sp. M18 Gluconacetobacter diazotrophicus PAl 5 Gramella forsetii KT0803 Haemophilus parasuis SH0165 Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Haliangium ochraceum DSM 14365 Halorhabdus utahensis DSM 12940 Halorhodospira halophila SL1 Haloterrigena turkmenica DSM 5511 Halothiobacillus neapolitanus c2 Helicobacter mustelae 12198 Heliobacterium modesticaldum Ice1 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Ilyobacter polytropus DSM 2926 Isosphaera pallida ATCC 43644 Jannaschia sp. CCS1 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leadbetterella byssophila DSM 17132 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leifsonia xyli subsp. xyli str. CTCB07 Leptospira borgpetersenii serovar Hardjo-bovis JB197 Leptothrix cholodnii SP-6 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Meiothermus silvanus DSM 9946 Mesoplasma florum L1 Methylibium petroleiphilum PM1 Methylobacillus flagellatus KT Methylobacterium nodulans ORS 2060 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Microbacterium testaceum StLB037 Microcystis aeruginosa NIES-843 Mycoplasma penetrans HF-2 Mycoplasma mycoides subsp. mycoides SC str. PG1 Mycoplasma mobile 163K Mycoplasma hyopneumoniae J Mycoplasma hyopneumoniae 7448 Mycoplasma capricolum subsp. capricolum ATCC 27343 Natrialba magadii ATCC 43099 Nautilia profundicola AmH Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Nitratiruptor sp. SB155-2 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Nostoc sp. PCC 7120 Nostoc punctiforme PCC 73102 Bordetella bronchiseptica RB50 Geobacter sulfurreducens PCA Haemophilus ducreyi 35000HP Wigglesworthia glossinidia endosymbiont of Glossina brevipalpis Xanthomonas axonopodis pv. citri str. 306 Nitrosomonas europaea ATCC 19718 Mycoplasma gallisepticum str. R(low) Helicobacter hepaticus ATCC 51449 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Thermus thermophilus HB27 Sodalis glossinidius str. 'morsitans' Syntrophomonas wolfei subsp. wolfei str. Goettingen Magnetococcus sp. MC-1 Candidatus Ruthia magnifica str. Cm (Calyptogena magnifica) Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Alteromonas macleodii str. 'Deep ecotype' Thermodesulfovibrio yellowstonii DSM 11347 Dictyoglomus thermophilum H-6-12 Gemmatimonas aurantiaca T-27 Thermanaerovibrio acidaminovorans DSM 6589 Thermus scotoductus SA-01 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Persephonella marina EX-H1 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Planctomyces limnophilus DSM 3776 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Prochlorococcus marinus str. MIT 9313 Prochlorococcus marinus subsp. pastoris str. CCMP1986 Prochlorococcus marinus str. MIT 9312 Prochlorococcus marinus str. AS9601 Prochlorococcus marinus str. MIT 9515 Prochlorococcus marinus str. MIT 9303 Prochlorococcus marinus str. MIT 9301 Prochlorococcus marinus str. MIT 9215 Prochlorococcus marinus str. MIT 9211 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rhodospirillum centenum SW Rickettsia prowazekii str. Madrid E Rickettsia typhi str. Wilmington Rickettsia felis URRWXCal2 Rickettsia bellii RML369-C Rickettsia canadensis str. McKiel Rickettsia akari str. Hartford Roseiflexus sp. RS-1 Roseiflexus castenholzii DSM 13941 Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salinibacter ruber DSM 13855 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Segniliparus rotundus DSM 44985 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Streptobacillus moniliformis DSM 12112 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurimonas autotrophica DSM 16294 Sulfurovum sp. NBC37-1 Synechococcus sp. WH 8102 Synechococcus sp. JA-3-3Ab Synechococcus sp. CC9311 Synechococcus sp. RCC307 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Taylorella equigenitalis MCE9 Teredinibacter turnerae T7901 Thermomicrobium roseum DSM 5159 Thermoplasma volcanium GSS1 Thermosipho melanesiensis BI429 Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Waddlia chondrophila WSU 86-1044 Weeksella virosa DSM 16922 Wolbachia endosymbiont strain TRS of Brugia malayi Wolbachia endosymbiont of Culex quinquefasciatus Pel Wolbachia sp. wRi Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zunongwangia profunda SM-A87 Sphingobacterium paucimobilis HER1398 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Hungatella hathewayi DSM 13479 Veillonella seminalis ACS-216-V-Col6b

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019663	Thiamine pyrophosphate	2-(a-Hydroxyethyl)thiamine diphosphate	Pyruvate dehydrogenase complex protein X component, mitochondrial	Dehydrogenation	PathBank	31602464
MMDBr0019664	2-(a-Hydroxyethyl)thiamine diphosphate	Thiamine pyrophosphate	Pyruvate dehydrogenase complex protein X component, mitochondrial	Dehydrogenation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0003904

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023246

KNApSAcK ID

Not Available

Chemspider ID

389468

KEGG Compound ID

C05125

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440568

PDB ID

Not Available

ChEBI ID

978

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for 2-(a-Hydroxyethyl)thiamine diphosphate (MMDBc0047787)

MOL for #<Metabolite:0x00007f2e2abec8f0>

3D MOL for #<Metabolite:0x00007f2e2abec8f0>

3D SDF for #<Metabolite:0x00007f2e2abec8f0>

3D-SDF for #<Metabolite:0x00007f2e2abec8f0>

PDB for #<Metabolite:0x00007f2e2abec8f0>

3D PDB for #<Metabolite:0x00007f2e2abec8f0>

SMILES for #<Metabolite:0x00007f2e2abec8f0>

INCHI for #<Metabolite:0x00007f2e2abec8f0>

Structure for #<Metabolite:0x00007f2e2abec8f0>

3D Structure for #<Metabolite:0x00007f2e2abec8f0>