MiMeDB: Showing metabocard for Trehalose 6-phosphate (MMDBc0029564)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:28 UTC

Update Date

2022-08-31 13:43:51 UTC

Metabolite ID

MMDBc0029564

Metabolite Identification

Common Name

Trehalose 6-phosphate

Description

Trehalose-6-phopshate is a phosphorylated form of trehalose. Trehalose is a disaccharide that acts as an osmoprotectant as well as a carbon source in Escherichia coli. At high osmolarity the cells synthesize large amounts of trehalose internally as an osmoprotectant. However, they can also degrade trehalose as the sole source of carbon under both high- and low-osmolarity growth conditions. The modes of trehalose utilization are different under the two conditions. At low osmolarity, trehalose is transported via a trehalose-specific enzyme of the phosphotransferase system, encoded by treB. The trehalose-6-phosphate formed by this enzyme is hydrolyzed to glucose and glucose 6-phosphate by trehalose-6-phosphate hydrolase, encoded by treC.

Structure

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


  Mrv1652309042000182D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.9689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0001124
     RDKit          3D
Trehalose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9121    0.6517   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    1.8099   -1.1004 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6705    2.4277   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0041   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2665   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.8304   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3641   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3905   -0.0860   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8958   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1482   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1695   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4221   -0.7991    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.5586    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5974    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7039    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.4007   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4011   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.9494   -1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    1.0896   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1451   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723    2.0500    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9831    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -2.7225    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.2047    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1129   -2.0605    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.5364    0.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6491    0.0910    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    3.4255   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.7486   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.7367   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.0179   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.3036   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.4553   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8495   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.4136    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2491    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5780    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.9512    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.2215   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.9474   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    1.7098   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.0575   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5219   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.9431   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.5598   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.5905    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4206    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.7356    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.3679    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.3637    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  6
 11 34  1  6
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END


  Mrv1652309042000182D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879    0.9689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140    1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    1.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029564

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55248902220106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895000001

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248730303005783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229090506224631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797433063936

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α'-trehalose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001124
     RDKit          3D
Trehalose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9121    0.6517   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    1.8099   -1.1004 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6705    2.4277   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0041   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2665   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.8304   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3641   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3905   -0.0860   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8958   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1482   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1695   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4221   -0.7991    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.5586    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5974    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7039    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.4007   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4011   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.9494   -1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    1.0896   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1451   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723    2.0500    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9831    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -2.7225    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.2047    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1129   -2.0605    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.5364    0.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6491    0.0910    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    3.4255   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.7486   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.7367   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.0179   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.3036   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.4553   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8495   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.4136    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2491    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5780    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.9512    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.2215   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.9474   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    1.7098   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.0575   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5219   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.9431   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.5598   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.5905    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4206    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.7356    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.3679    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.3637    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  6
 11 34  1  6
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.334   1.038   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.808   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.808   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   3.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001   1.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   1.808   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.502   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -1.272   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -1.272   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.502   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -2.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -3.582   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   1.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.502   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -1.272   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -1.272   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -2.812   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -0.502   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  -1.272   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   1.038   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   1.808   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   1.808   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.324   1.015   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -8.004   1.809   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -8.799   3.131   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   1.038   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.258   3.158   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1   13                                                       
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    1    9                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14   21                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   13   20                                                       
CONECT   22   20   26                                                       
CONECT   23   24                                                            
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   22                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0001124
HETATM    1  O1  UNL     1       6.912   0.652  -1.244  1.00  0.00           O  
HETATM    2  P1  UNL     1       5.960   1.810  -1.100  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.671   2.428  -2.651  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.673   3.004  -0.132  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.561   1.266  -0.355  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.611   0.830  -1.307  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.394   0.364  -0.524  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.391  -0.086  -1.293  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.442  -0.896  -0.785  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.425  -0.148  -0.026  1.00  0.00           O  
HETATM   11  C4  UNL     1      -1.733  -0.170  -0.347  1.00  0.00           C  
HETATM   12  O7  UNL     1      -2.422  -0.799   0.685  1.00  0.00           O  
HETATM   13  C5  UNL     1      -3.781  -0.559   0.662  1.00  0.00           C  
HETATM   14  C6  UNL     1      -4.594  -1.597   1.359  1.00  0.00           C  
HETATM   15  O8  UNL     1      -4.248  -1.704   2.704  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.288  -0.401  -0.758  1.00  0.00           C  
HETATM   17  O9  UNL     1      -5.679  -0.401  -0.741  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.755   0.949  -1.212  1.00  0.00           C  
HETATM   19  O10 UNL     1      -3.882   1.090  -2.588  1.00  0.00           O  
HETATM   20  C9  UNL     1      -2.337   1.145  -0.739  1.00  0.00           C  
HETATM   21  O11 UNL     1      -2.372   2.050   0.314  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.976  -1.983   0.149  1.00  0.00           C  
HETATM   23  O12 UNL     1      -0.088  -2.723   0.626  1.00  0.00           O  
HETATM   24  C11 UNL     1       1.658  -1.205   1.284  1.00  0.00           C  
HETATM   25  O13 UNL     1       2.113  -2.060   2.266  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.831  -0.536   0.602  1.00  0.00           C  
HETATM   27  O14 UNL     1       3.649   0.091   1.511  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.557   3.426  -2.613  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.010   3.749  -0.086  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.387   1.737  -1.918  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.053   0.018  -1.906  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.022   1.304  -0.013  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.045  -1.455  -1.609  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.853  -0.849  -1.243  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.958   0.414   1.168  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.657  -1.249   1.345  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.596  -2.578   0.847  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.637  -0.951   2.907  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.966  -1.221  -1.414  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.062  -0.947  -1.499  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.453   1.710  -0.762  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.998   2.058  -2.838  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.771   1.522  -1.615  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.551   2.943  -0.042  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.713  -2.560  -0.421  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.210  -3.591   0.146  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.989  -0.421   1.666  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.842  -1.736   3.159  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.427  -1.368   0.137  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.521  -0.364   1.655  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   26   32
CONECT    8    9
CONECT    9   10   22   33
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END

HMDB0001124
     RDKit          3D
Trehalose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9121    0.6517   -1.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602    1.8099   -1.1004 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6705    2.4277   -2.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.0041   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2665   -0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.8304   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3641   -0.5235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3905   -0.0860   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.8958   -0.7855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1482   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -0.1695   -0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4221   -0.7991    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -0.5586    0.6617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5944   -1.5974    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -1.7039    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.4007   -0.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4011   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.9494   -1.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8818    1.0896   -2.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    1.1451   -0.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3723    2.0500    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9831    0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -2.7225    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.2047    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1129   -2.0605    2.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -0.5364    0.6025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6491    0.0910    1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    3.4255   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.7486   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.7367   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    0.0179   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    1.3036   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448   -1.4553   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8495   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.4136    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -1.2491    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5780    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -0.9512    2.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.2215   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0618   -0.9474   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    1.7098   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    2.0575   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5219   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.9431   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134   -2.5598   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.5905    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.4206    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.7356    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.3679    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.3637    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  9 33  1  6
 11 34  1  6
 13 35  1  1
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  6
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END

Synonyms

Value	Source
alpha,Alpha'-trehalose 6-phosphate	ChEBI
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)	ChEBI
a,Alpha'-trehalose 6-phosphate	Generator
a,Alpha'-trehalose 6-phosphoric acid	Generator
alpha,Alpha'-trehalose 6-phosphoric acid	Generator
Α,alpha'-trehalose 6-phosphate	Generator
Α,alpha'-trehalose 6-phosphoric acid	Generator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphate)	Generator
a-D-Glucopyranosyl a-D-glucopyranoside 6-(dihydrogen phosphoric acid)	Generator
alpha-D-Glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphoric acid)	Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphate)	Generator
Α-D-glucopyranosyl α-D-glucopyranoside 6-(dihydrogen phosphoric acid)	Generator
Trehalose 6-phosphoric acid	Generator
Trehalose-6-phosphate	HMDB, MeSH

Molecular Formula

C₁₂H₂₃O₁₄P

Average Mass

422.2764

Monoisotopic Mass

422.082541956

IUPAC Name

{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

Traditional Name

α,α'-trehalose 6-phosphate

CAS Registry Number

4484-88-2

SMILES

OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChI Key

LABSPYBHMPDTEL-LIZSDCNHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide phosphates

Alternative Parents

Substituents

Disaccharide phosphate
Glycosyl compound
O-glycosyl compound
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

trehalose phosphate (CHEBI:18283 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	40.6 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.8	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.21 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01dj-0953000000-810c820781c23288e479	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01dj-0953000000-810c820781c23288e479	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0nmm-8936500000-17d0f10b6e49a9f3beb2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-3541019000-4babdd6642f68fe53628	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_1) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_26) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_27) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_28) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_5_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_2) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_3) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_7) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_26) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_27) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_28) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_29) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_31) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_6_32) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_46) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_17) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0000900000-6dde54156ac4b17c4db3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0000900000-bdea675d4ffc4fb1386c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-1020900000-22ce67be497ade27ed91	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004m-9130000000-29a3d6b109480b5fa838	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-e2a394714155764b8b6c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03k9-0901500000-7be01f5512eb80cbc27f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-a71a48d6d2284f9960ce	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-0900000000-9330908b737811ce7bd5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01t9-1900000000-392ddfdf3f2c8240f176	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-003r-7900000000-6d514ff26629cdefdae4	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-03di-0190600000-bd05da78e082c65e54e5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0000900000-449cb186d77f7f014daf	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004j-9730000000-85a364c1d6c768d02c7e	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0950200000-892f27ada42528b88923	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-1940000000-562cf60e2df9ae537d3a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2900000000-80b677accd914bdf5cdc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05di-9540400000-a224ab96a48be27b9eb9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9210000000-bc2b2577f83fa445d854	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-0024eb099e0b2c51e332	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0213900000-268abce5cba3c568ba3a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-3911100000-b0044623ac8ee1a2e639	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ac1-9210000000-bc7f668a8c8a78a304bc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-9000100000-2382baa80b831a63519c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9101100000-a0872c7f7029b78c8932	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-93fbe302caa1114863a7	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0001124

DrugBank ID

DB02430

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6019

PubChem Compound

122336

PDB ID

Not Available

ChEBI ID

18283

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 Trehalose 6-phosphate (MMDBc0029564)

MOL for #<Metabolite:0x00007f539883d5e0>

3D MOL for #<Metabolite:0x00007f539883d5e0>

3D SDF for #<Metabolite:0x00007f539883d5e0>

3D-SDF for #<Metabolite:0x00007f539883d5e0>

PDB for #<Metabolite:0x00007f539883d5e0>

3D PDB for #<Metabolite:0x00007f539883d5e0>

SMILES for #<Metabolite:0x00007f539883d5e0>

INCHI for #<Metabolite:0x00007f539883d5e0>

Structure for #<Metabolite:0x00007f539883d5e0>

3D Structure for #<Metabolite:0x00007f539883d5e0>