MiMeDB: Showing metabocard for Dephospho-CoA (MMDBc0029636)

Microbial

Plant

Animal

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:35:35 UTC

Update Date

2022-08-31 14:15:40 UTC

Metabolite ID

MMDBc0029636

Metabolite Identification

Common Name

Dephospho-CoA

Description

Dephospho-CoA is a substrate for Ectonucleotide pyrophosphatase/phosphodiesterase 1, Ectonucleotide pyrophosphatase/phosphodiesterase 3 and Ectonucleotide pyrophosphatase/phosphodiesterase 2.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219052D          

 44 46  0  0  1  0            999 V2000
    1.5579    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5579    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8394    4.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    4.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1285    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4520   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    3.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    4.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    1.1041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -2.3141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -2.2991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END


  Mrv0541 02231219052D          

 44 46  0  0  1  0            999 V2000
    1.5579    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5579    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    3.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8394    4.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013    4.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    1.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1285    0.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4520   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    3.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    4.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    1.1041    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -2.3141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.8869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -2.2991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029636

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1

> <INCHI_KEY>
KDTSHFARGAKYJN-DRCCLKDXSA-N

> <FORMULA>
C21H35N7O13P2S

> <MOLECULAR_WEIGHT>
687.554

> <EXACT_MASS>
687.148877955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
62.511555462818166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.9076537384858065

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.67370554197563

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8645139120142344

> <JCHEM_PKA_STRONGEST_BASIC>
4.996844040758531

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.86729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  N   UNK     0       2.908   5.273   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.219   5.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.266   2.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.908   6.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.219   6.825   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.122   4.489   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.002   3.522   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.807   1.165   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.567   7.609   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.122   7.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.456   5.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.254   2.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.240   1.165   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.710  -0.078   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.456   6.825   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.129   9.127   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.687   3.078   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.551   0.063   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.790   2.089   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -6.240   2.061   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -6.240  -1.193   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.226   3.614   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.778   2.089   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.226  -4.320   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -4.630  -4.292   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.254  -6.134   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.771  -4.292   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.303  -3.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.976  -4.292   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.649  -3.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.990  -5.654   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.012  -2.703   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.685  -4.292   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.649  -1.990   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       2.012  -3.522   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       0.685  -5.823   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.339  -4.292   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.673  -3.522   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.000  -4.292   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.327  -3.522   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0       6.000  -5.823   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.661  -4.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.988  -3.522   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0      11.322  -4.292   0.000  0.00  0.00           S+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29   33   34                                                  
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   30   35   36                                                  
CONECT   34   30                                                            
CONECT   35   33   37                                                       
CONECT   36   33                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   42                                                       
CONECT   41   39                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

Synonyms

Value	Source
3'-Dephospho-CoA	HMDB
3'-Dephospho-coenzyme A	HMDB
3'-O-Dephosphono-CoA	HMDB
3'-O-Dephosphono-coenzyme A	HMDB
Dephospho-coenzyme A	HMDB
Dephosphocoenzyme A	HMDB
DpCoA	MeSH
Dephospho CoA	MeSH
3'-Desphospho-coenzyme A	MeSH
2'-(5''-Triphosphoribosyl)-3'-dephospho-CoA	MeSH
Desphospho-CoA	MeSH

Molecular Formula

C₂₁H₃₅N₇O₁₃P₂S

Average Mass

687.554

Monoisotopic Mass

687.148877955

IUPAC Name

[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphinic acid

CAS Registry Number

3633-59-8

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS

InChI Identifier

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1

InChI Key

KDTSHFARGAKYJN-DRCCLKDXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Fatty amide
Imidolactam
Monosaccharide
Fatty acyl
Phosphoric acid ester
Alkyl phosphate
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Alkylthiol
Oxacycle
Azacycle
Organic oxide
Organooxygen compound
Organosulfur compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.56 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-5.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	300.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	151.87 m³·mol⁻¹	ChemAxon
Polarizability	62.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-1452933000-479a35a051c9c3fcda0d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2930102000-19d2796dee5d14788e39	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3930000000-d4541feacee9a6c7a4e3	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-1307cbce80b215d981b9	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0040-2910618000-58e100b1447a771ecd7c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1910200000-ba57f132dee9798389fa	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-3900000000-d382c7ac6874be7ea151	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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)	2025-10-23	534.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	407.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	288.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	427.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	340.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	165.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1669.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	606.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	406.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	136.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	277.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	149.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	86.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	336.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	397.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	74.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	192.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	842.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	632.1

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Dephospho-CoA_TMS_1	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2058.96
Gas Chromatography	Dephospho-CoA_TMS_2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1816.18
Gas Chromatography	Dephospho-CoA_TMS_3	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1955.87
Gas Chromatography	Dephospho-CoA_TMS_4	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2685.9
Gas Chromatography	Dephospho-CoA_TMS_5	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1866.06
Gas Chromatography	Dephospho-CoA_TMS_6	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	1581.61
Gas Chromatography	Dephospho-CoA_TMS_7	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2755.42
Gas Chromatography	Dephospho-CoA_TMS_8	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	2035.53
Gas Chromatography	Dephospho-CoA_TMS_9	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	1721.62
Gas Chromatography	Dephospho-CoA_TMS_10	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2334.3
Gas Chromatography	Dephospho-CoA_TMS_11	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2093.09
Gas Chromatography	Dephospho-CoA_TMS_12	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2876.14
Gas Chromatography	Dephospho-CoA_TMS_13	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2507.45
Gas Chromatography	Dephospho-CoA_TMS_14	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	2735.98
Gas Chromatography	Dephospho-CoA_TMS_15	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2289.74
Gas Chromatography	Dephospho-CoA_TMS_16	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	1955.29
Gas Chromatography	Dephospho-CoA_TMS_17	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	1358.56
Gas Chromatography	Dephospho-CoA_TMS_18	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2193.2
Gas Chromatography	Dephospho-CoA_TMS_19	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2919.24
Gas Chromatography	Dephospho-CoA_TMS_20	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2106.39
Gas Chromatography	Dephospho-CoA_TMS_21	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	2435.96
Gas Chromatography	Dephospho-CoA_TMS_22	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	534.661
Gas Chromatography	Dephospho-CoA_TMS_23	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	1086.18
Gas Chromatography	Dephospho-CoA_TMS_24	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	2624.04
Gas Chromatography	Dephospho-CoA_TMS_25	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1705.98
Gas Chromatography	Dephospho-CoA_TMS_26	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1933.05
Gas Chromatography	Dephospho-CoA_TMS_27	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	2197.64
Gas Chromatography	Dephospho-CoA_TMS_28	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2479.06
Gas Chromatography	Dephospho-CoA_TMS_29	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	1756.22
Gas Chromatography	Dephospho-CoA_TMS_30	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	1801.91
Gas Chromatography	Dephospho-CoA_TMS_31	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1967.43
Gas Chromatography	Dephospho-CoA_TMS_32	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	1137.86
Gas Chromatography	Dephospho-CoA_TMS_33	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	2241.38
Gas Chromatography	Dephospho-CoA_TMS_34	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	1785.92
Gas Chromatography	Dephospho-CoA_TMS_35	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	2737.17
Gas Chromatography	Dephospho-CoA_TMS_36	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	1613.65
Gas Chromatography	Dephospho-CoA_TMS_37	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	1754.04
Gas Chromatography	Dephospho-CoA_TMS_38	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	1999.09
Gas Chromatography	Dephospho-CoA_TMS_39	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	2759.42
Gas Chromatography	Dephospho-CoA_TMS_40	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard non polar	2025-10-23	1631.97
Gas Chromatography	Dephospho-CoA_TMS_41	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2350.75
Gas Chromatography	Dephospho-CoA_TMS_42	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2529.04
Gas Chromatography	Dephospho-CoA_TMS_43	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard non polar	2025-10-23	3526.5
Gas Chromatography	Dephospho-CoA_TMS_44	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard non polar	2025-10-23	948.603
Gas Chromatography	Dephospho-CoA_TMS_45	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard non polar	2025-10-23	3213.93
Gas Chromatography	Dephospho-CoA_TMS_46	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	2081.14
Gas Chromatography	Dephospho-CoA_TMS_1	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1027.07
Gas Chromatography	Dephospho-CoA_TMS_2	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1834.26
Gas Chromatography	Dephospho-CoA_TMS_3	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2414.2
Gas Chromatography	Dephospho-CoA_TMS_4	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2370.84
Gas Chromatography	Dephospho-CoA_TMS_5	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1936.43
Gas Chromatography	Dephospho-CoA_TMS_6	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	2396.29
Gas Chromatography	Dephospho-CoA_TMS_7	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2487.21
Gas Chromatography	Dephospho-CoA_TMS_8	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	2926.47
Gas Chromatography	Dephospho-CoA_TMS_9	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	1358.86
Gas Chromatography	Dephospho-CoA_TMS_10	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1908.82
Gas Chromatography	Dephospho-CoA_TMS_11	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	3117.69
Gas Chromatography	Dephospho-CoA_TMS_12	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2596.0
Gas Chromatography	Dephospho-CoA_TMS_13	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1465.17
Gas Chromatography	Dephospho-CoA_TMS_14	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	1659.83
Gas Chromatography	Dephospho-CoA_TMS_15	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1574.96
Gas Chromatography	Dephospho-CoA_TMS_16	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	2142.73
Gas Chromatography	Dephospho-CoA_TMS_17	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	2504.62
Gas Chromatography	Dephospho-CoA_TMS_18	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1888.38
Gas Chromatography	Dephospho-CoA_TMS_19	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2302.43
Gas Chromatography	Dephospho-CoA_TMS_20	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2268.74
Gas Chromatography	Dephospho-CoA_TMS_21	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	1888.76
Gas Chromatography	Dephospho-CoA_TMS_22	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1934.64
Gas Chromatography	Dephospho-CoA_TMS_23	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	2637.65
Gas Chromatography	Dephospho-CoA_TMS_24	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	1524.49
Gas Chromatography	Dephospho-CoA_TMS_25	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	501.539
Gas Chromatography	Dephospho-CoA_TMS_26	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	689.347
Gas Chromatography	Dephospho-CoA_TMS_27	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	2698.1
Gas Chromatography	Dephospho-CoA_TMS_28	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1259.01
Gas Chromatography	Dephospho-CoA_TMS_29	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	3024.97
Gas Chromatography	Dephospho-CoA_TMS_30	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	1361.16
Gas Chromatography	Dephospho-CoA_TMS_31	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	2071.72
Gas Chromatography	Dephospho-CoA_TMS_32	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	3027.97
Gas Chromatography	Dephospho-CoA_TMS_33	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1804.63
Gas Chromatography	Dephospho-CoA_TMS_34	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	1921.23
Gas Chromatography	Dephospho-CoA_TMS_35	CC(C)(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	2236.76
Gas Chromatography	Dephospho-CoA_TMS_36	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	1055.32
Gas Chromatography	Dephospho-CoA_TMS_37	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1998.42
Gas Chromatography	Dephospho-CoA_TMS_38	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	2034.82
Gas Chromatography	Dephospho-CoA_TMS_39	CC(C)(COP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	1653.99
Gas Chromatography	Dephospho-CoA_TMS_40	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	standard polar	2025-10-23	1303.59
Gas Chromatography	Dephospho-CoA_TMS_41	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2680.44
Gas Chromatography	Dephospho-CoA_TMS_42	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	3314.89
Gas Chromatography	Dephospho-CoA_TMS_43	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS	standard polar	2025-10-23	1475.94
Gas Chromatography	Dephospho-CoA_TMS_44	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	standard polar	2025-10-23	1823.41
Gas Chromatography	Dephospho-CoA_TMS_45	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	standard polar	2025-10-23	2933.87
Gas Chromatography	Dephospho-CoA_TMS_46	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2647.3

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

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
MMDBr0018360	4'-phosphopantetheine	Dephospho-CoA	Phosphopantetheine adenylyltransferase	Reversible transfer of an adenylyl group	PathBank	31602464
MMDBr0018362	Dephospho-CoA	Hydrogen Ion	Dephospho-CoA kinase	Phosphorylation	PathBank	31602464
MMDBr0019311	Dephospho-CoA	Adenine	2-(5''-triphosphoribosyl)-3'-dephosphocoenzyme-A synthase	Synthesis	PathBank	31602464
MMDBr0019434	4'-phosphopantetheine	Dephospho-CoA	Phosphopantetheine adenylyltransferase	Reversible transfer of an adenylyl group	PathBank	31602464
MMDBr0019435	Dephospho-CoA	Hydrogen Ion	Dephospho-CoA kinase CAB5	Phosphorylation	PathBank	31602464
MMDBr0019759	4'-phosphopantetheine	Dephospho-CoA	Unknown Protein		PathBank	31602464
MMDBr0019760	Dephospho-CoA	Adenine	Unknown Protein		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
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	369	Human feces; Human pleural fluid plaque; Pig ; Human ; Human subgingival plaque; Cattle ; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	173	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	119	Human feces; Human pleural fluid plaque; Human dental plaque; Human sputum; Human ; Human nasopharyngeal swab; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	116	Human feces; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	19	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
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

HMDB0001373

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022585

KNApSAcK ID

Not Available

Chemspider ID

388463

KEGG Compound ID

C00882

BioCyc ID

Not Available

BiGG ID

36283

Wikipedia Link

Not Available

METLIN ID

3689

PubChem Compound

439335

PDB ID

Not Available

ChEBI ID

15468

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Haugen HF, Skrede S: Nucleotide pyrophosphatase and phosphodiesterase I. Demonstration of activity in normal serum, and an increase in cholestatic liver disease. Scand J Gastroenterol. 1976;11(2):121-7. [PubMed:4880 ]

Showing metabocard for Dephospho-CoA (MMDBc0029636)

MOL for #<Metabolite:0x00007f2e2ce34138>

3D MOL for #<Metabolite:0x00007f2e2ce34138>

3D SDF for #<Metabolite:0x00007f2e2ce34138>

3D-SDF for #<Metabolite:0x00007f2e2ce34138>

PDB for #<Metabolite:0x00007f2e2ce34138>

3D PDB for #<Metabolite:0x00007f2e2ce34138>

SMILES for #<Metabolite:0x00007f2e2ce34138>

INCHI for #<Metabolite:0x00007f2e2ce34138>

Structure for #<Metabolite:0x00007f2e2ce34138>

3D Structure for #<Metabolite:0x00007f2e2ce34138>