MiMeDB: Showing metabocard for Succinyl-CoA (MMDBc0029531)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:13 UTC

Update Date

2024-04-30 19:37:18 UTC

Metabolite ID

MMDBc0029531

Metabolite Identification

Common Name

Succinyl-CoA

Description

Succinyl-CoA is a combination of succinic acid and coenzyme A. It is an important intermediate in the citric acid cycle, where it is synthesized from alpha-Ketoglutarate by alpha-ketoglutarate dehydrogenase through decarboxylation. During the process, coenzyme A is added. It is also synthesized from propionyl CoA, the odd-numbered fatty acid, which cannot undergo beta-oxidation. Propionyl-CoA is carboxylated to D-methylmalonyl-CoA, isomerized to L-methylmalonyl-CoA, and rearranged to yield succinyl-CoA via a vitamin B12-dependent enzyme. Succinyl-CoA is an intermediate of the citric acid cycle.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306222023432D          

 60 62  0  0  1  0            999 V2000
    0.7578   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   20.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   26.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   23.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   24.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262   15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   24.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   25.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   25.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   18.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   25.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   25.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   24.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281   24.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   14.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   17.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   25.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   25.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   23.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   24.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   14.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   13.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   15.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   25.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   18.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   18.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   24.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   26.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   25.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   21.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   23.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   22.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   20.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   23.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   25.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   22.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   25.3378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   22.5703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   21.3328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   14.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   24.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   25.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   24.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   25.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  4  0  0  0
 27 14  2  0  0  0  0
 28  6  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 33 14  1  0  0  0  0
 34 15  2  0  0  0  0
 35 15  1  0  0  0  0
 36 16  2  0  0  0  0
 18 37  1  6  0  0  0
 38 20  1  0  0  0  0
 39 23  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 13  1  0  0  0  0
 49 24  1  0  0  0  0
 19 50  1  1  0  0  0
 52 40  1  0  0  0  0
 52 41  1  0  0  0  0
 52 42  2  0  0  0  0
 52 50  1  0  0  0  0
 53 43  1  0  0  0  0
 53 44  2  0  0  0  0
 53 47  1  0  0  0  0
 53 51  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  2  0  0  0  0
 54 48  1  0  0  0  0
 54 51  1  0  0  0  0
 55  8  1  0  0  0  0
 55 16  1  0  0  0  0
 13 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 59 20  1  0  0  0  0
 24 60  1  6  0  0  0
M  END


  Mrv1652306222023432D          

 60 62  0  0  1  0            999 V2000
    0.7578   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0130   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   23.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   20.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   26.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   23.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   24.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7262   15.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   14.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   24.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683   25.2123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3614   25.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   18.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   25.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   25.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   24.4978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5828   19.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1281   24.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   14.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   17.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2882   25.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   25.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208   23.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   24.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   15.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   14.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275   13.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   15.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   25.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   18.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   18.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   24.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   26.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   25.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   21.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   23.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   21.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   22.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   20.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   23.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   25.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   22.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   25.3378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   22.5703    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   21.3328    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696   14.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   24.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   25.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745   24.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   18.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302   25.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  4  0  0  0
 27 14  2  0  0  0  0
 28  6  1  4  0  0  0
 28 23  2  0  0  0  0
 29 11  2  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  2  0  0  0  0
 31 12  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 22  1  0  0  0  0
 24 32  1  1  0  0  0
 33 14  1  0  0  0  0
 34 15  2  0  0  0  0
 35 15  1  0  0  0  0
 36 16  2  0  0  0  0
 18 37  1  6  0  0  0
 38 20  1  0  0  0  0
 39 23  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 13  1  0  0  0  0
 49 24  1  0  0  0  0
 19 50  1  1  0  0  0
 52 40  1  0  0  0  0
 52 41  1  0  0  0  0
 52 42  2  0  0  0  0
 52 50  1  0  0  0  0
 53 43  1  0  0  0  0
 53 44  2  0  0  0  0
 53 47  1  0  0  0  0
 53 51  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  2  0  0  0  0
 54 48  1  0  0  0  0
 54 51  1  0  0  0  0
 55  8  1  0  0  0  0
 55 16  1  0  0  0  0
 13 56  1  6  0  0  0
 18 57  1  1  0  0  0
 19 58  1  1  0  0  0
 59 20  1  0  0  0  0
 24 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029531

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1

> <INCHI_KEY>
VNOYUJKHFWYWIR-FZEDXVDRSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
76.25599387891185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-6.057050251482927

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8959580727344822

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205988627442862

> <JCHEM_PKA_STRONGEST_BASIC>
4.243758965904162

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.1013000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       1.415  35.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.495  35.971   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.958  27.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.624  26.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.622  29.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.622  31.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.289  26.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.623  27.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.047  44.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.955  37.511   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.464  49.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.119  44.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.380  45.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.956  29.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.291  26.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.290  27.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.786  46.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.047  47.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.541  46.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.955  34.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.032  46.991   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.379  46.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.288  33.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.817  45.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.955  35.971   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -11.439  46.365   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.956  27.501   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.288  32.121   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -9.871  48.523   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -7.219  48.244   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -8.625  44.555   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -6.349  45.568   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       8.289  29.811   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.625  27.501   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.291  25.191   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.290  29.041   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.674  48.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.621  33.661   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.622  34.431   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.408  45.833   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.544  48.762   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.533  46.821   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.483  40.797   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.057  43.465   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.081  39.821   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.161  39.821   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.047  42.901   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.621  38.281   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.787  44.585   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.397  47.773   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.621  41.361   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0       0.068  47.297   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0       0.287  42.131   0.000  0.00  0.00           P+0
HETATM   54  P   UNK     0       1.621  39.821   0.000  0.00  0.00           P+0
HETATM   55  S   UNK     0      10.957  26.731   0.000  0.00  0.00           S+0
HETATM   56  H   UNK     0      -1.089  46.050   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.078  48.260   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.686  45.712   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.288  35.201   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.656  47.021   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3    4   15                                                       
CONECT    4    3   16                                                       
CONECT    5    6   14                                                       
CONECT    6    5   28                                                       
CONECT    7    8   27                                                       
CONECT    8    7   55                                                       
CONECT    9   13   47                                                       
CONECT   10   25   48                                                       
CONECT   11   29   30                                                       
CONECT   12   31   32                                                       
CONECT   13    9   19   49   56                                             
CONECT   14    5   27   33                                                  
CONECT   15    3   34   35                                                  
CONECT   16    4   36   55                                                  
CONECT   17   21   22   31                                                  
CONECT   18   19   24   37   57                                             
CONECT   19   13   18   50   58                                             
CONECT   20   23   25   38   59                                             
CONECT   21   17   26   29                                                  
CONECT   22   17   30   32                                                  
CONECT   23   20   28   39                                                  
CONECT   24   18   32   49   60                                             
CONECT   25    1    2   10   20                                             
CONECT   26   21                                                            
CONECT   27    7   14                                                       
CONECT   28    6   23                                                       
CONECT   29   11   21                                                       
CONECT   30   11   22                                                       
CONECT   31   12   17                                                       
CONECT   32   12   22   24                                                  
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40   52                                                            
CONECT   41   52                                                            
CONECT   42   52                                                            
CONECT   43   53                                                            
CONECT   44   53                                                            
CONECT   45   54                                                            
CONECT   46   54                                                            
CONECT   47    9   53                                                       
CONECT   48   10   54                                                       
CONECT   49   13   24                                                       
CONECT   50   19   52                                                       
CONECT   51   53   54                                                       
CONECT   52   40   41   42   50                                             
CONECT   53   43   44   47   51                                             
CONECT   54   45   46   48   51                                             
CONECT   55    8   16                                                       
CONECT   56   13                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   24                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

Synonyms

Value	Source
CoA S-(Hydrogen succinate)	HMDB
CoA S-Succinate	HMDB
coenzyme A S-(Hydrogen succinate)	HMDB
coenzyme A S-Succinate	HMDB
S-(Hydrogen butanedioate	HMDB
S-(Hydrogen butanedioate) CoA	HMDB
S-(Hydrogen butanedioate) coenzyme A	HMDB
S-(Hydrogen butanedioic acid	HMDB
S-Succinoylcoenzyme A	HMDB
Suc-CO-a	HMDB
Suc-CoA	HMDB
Succ-CoA	HMDB
Succ-coenzyme A	HMDB
Succ-S-CoA	HMDB
Succ-S-coenzyme A	HMDB
Succino-1-yl-coenzyme A	HMDB
Succinyl CoA	HMDB
Succinyl coenzyme A	HMDB
Succinyl-S-CoA	HMDB
Succinyl-S-coenzyme A	HMDB
Succinylcoenzyme A	HMDB
Succinyl-coenzyme A	HMDB

Molecular Formula

C₂₅H₄₀N₇O₁₉P₃S

Average Mass

867.607

Monoisotopic Mass

867.131252359

IUPAC Name

4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-4-oxobutanoic acid

Traditional Name

4-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-4-oxobutanoic acid

CAS Registry Number

604-98-8

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC(O)=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1

InChI Key

VNOYUJKHFWYWIR-FZEDXVDRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Hydroxy fatty acid
Monoalkyl phosphate
Thia fatty acid
Aminopyrimidine
Monosaccharide
Fatty amide
Alkyl phosphate
Phosphoric acid ester
N-acyl-amine
N-substituted imidazole
Pyrimidine
Organic phosphoric acid derivative
Imidolactam
Heteroaromatic compound
Azole
Imidazole
Tetrahydrofuran
Carboxamide group
Amino acid
Carbothioic s-ester
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Primary amine
Carbonyl group
Organopnictogen compound
Alcohol
Amine
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
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	5.56 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-6.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.24	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	183.1 m³·mol⁻¹	ChemAxon
Polarizability	76.26 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0921000120-1e5e7bd80daf7c7bb340	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-0911000000-c39ff72dec199bc2f3be	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910000000-6ff9a08f5f37f45325aa	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00nb-8911142570-e798aa8a621c254da5da	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4911110010-55034115d2f086587073	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7900100000-e9c5dedea80def47642d	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces
Skeletal Muscle
Testis

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	Data Source	Reference
MMDBr0000254	Oxoglutaric acid	Succinyl-CoA	dihydrolipoamide dehydrogenase	VMH; KEGG	1542694
MMDBr0000269	Glycine	5-Aminolevulinic acid	aminolevulinate, delta-, synthase 1	VMH; KEGG	2263504
MMDBr0001685	R-Methylmalonyl-CoA	Succinyl-CoA	methylmalonyl CoA mutase	VMH; KEGG	30371894
MMDBr0001820	Acetoacetic acid	Acetoacetyl-CoA	3-oxoacid CoA transferase 1	VMH; KEGG	30371894
MMDBr0002185	Guanosine triphosphate	Guanosine diphosphate	succinate-CoA ligase, alpha subunit	VMH; KEGG	30371894
MMDBr0002186	Succinic acid	Succinyl-CoA	succinate-CoA ligase, ADP-forming, beta subunit	VMH; KEGG	30371894
MMDBr0002483	Glycine	2-Amino-3-Oxoadipate	aminolevulinate, delta-, synthase 1	VMH	7592562
MMDBr0002597	Dihydrolipoamide	(S)-Succinyldihydrolipoamide	dihydrolipoamide S-succinyltransferase (E2 component of 2-oxo-glutarate complex)	VMH	8076640 9620315
MMDBr0005290	L-Carnitine	Succinylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	15060085
MMDBr0005301	Adipoyl Coenzyme A	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	15060085 9827430
MMDBr0005361	Succinic acid	Succinyl-CoA	Not Available	VMH	30371894
MMDBr0005362	L-Carnitine	Succinylcarnitine	carnitine O-octanoyltransferase	VMH	30371894
MMDBr0005363	Succinyl-CoA	Succinic acid	acyl-CoA thioesterase 4	VMH; KEGG	30371894
MMDBr0007071	L-Homoserine	O-Succinyl-L-homoserine	Not Available	VMH	30371894
MMDBr0007147	Succinic acid	Succinyl-CoA	Not Available	VMH	30371894
MMDBr0007513	Acetoacetic acid	Acetoacetyl-CoA	Not Available	VMH	30371894
MMDBr0007575	Succinyl-CoA	N-Succinyl-2-L-amino-6-oxoheptanedioate	Not Available	VMH	30371894
MMDBr0007729	L-Arginine	N2-Succinyl-L-arginine	Not Available	VMH	30371894
MMDBr0008015	Dihydrolipoamide	(S)-Succinyldihydrolipoamide	Not Available	VMH	30371894
MMDBr0008172	Succinyl-CoA	R-Methylmalonyl-CoA	Not Available	VMH	30371894
MMDBr0008259	3-Oxoadipyl-CoA	Succinyl-CoA	Not Available	VMH	30371894
MMDBr0008275	Glycine	5-Aminolevulinic acid	Not Available	VMH	30371894
MMDBr0008438	Succinyl-CoA	Oxoglutaric acid	Not Available	VMH	30371894
MMDBr0010887	Acetoacetic acid	Acetoacetyl-CoA	Not Available	VMH	30371894
MMDBr0010914	Dihydrolipoamide	(S)-Succinyldihydrolipoamide	Not Available	VMH	30371894
MMDBr0011011	Guanosine triphosphate	Guanosine diphosphate	Not Available	VMH	30371894
MMDBr0011027	Inosine triphosphate	IDP	Not Available	VMH	30371894

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	570	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Cattle ; River trout ; Rat ; Turkey ; Sheep ; Chicken ; Dog ; American dog tick	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	391	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	167	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	2	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	130	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	6	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Basidiomycota	1	Human feces
Eukaryota/Fungi	Ascomycota	12	Human feces; Human saliva	Unknown
Bacteria	nah	1
Eukaryota/Fungi	Chytridiomycota	1
Bacteria	Acidobacteria	3
Bacteria	Aquificae	4
Bacteria	Chloroflexi	7
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Chlorobi	11
Bacteria	Deinococcus-thermus	4
Archaea/Archaea	Crenarchaeota	8		Metabolic reconstruction
Bacteria	Gemmatimonadetes	1
Archaea/Archaea	Euryarchaeota	9		Metabolic reconstruction

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant		FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Skeletal muscle	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022375

KNApSAcK ID

Not Available

Chemspider ID

388307

KEGG Compound ID

C00091

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

15380

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Tanaka H, Kohroki J, Iguchi N, Onishi M, Nishimune Y: Cloning and characterization of a human orthologue of testis-specific succinyl CoA: 3-oxo acid CoA transferase (Scot-t) cDNA. Mol Hum Reprod. 2002 Jan;8(1):16-23. doi: 10.1093/molehr/8.1.16. [PubMed:11756565 ]
Elpeleg O, Miller C, Hershkovitz E, Bitner-Glindzicz M, Bondi-Rubinstein G, Rahman S, Pagnamenta A, Eshhar S, Saada A: Deficiency of the ADP-forming succinyl-CoA synthase activity is associated with encephalomyopathy and mitochondrial DNA depletion. Am J Hum Genet. 2005 Jun;76(6):1081-6. doi: 10.1086/430843. Epub 2005 Apr 22. [PubMed:15877282 ]
Westin MA, Hunt MC, Alexson SE: The identification of a succinyl-CoA thioesterase suggests a novel pathway for succinate production in peroxisomes. J Biol Chem. 2005 Nov 18;280(46):38125-32. doi: 10.1074/jbc.M508479200. Epub 2005 Aug 31. [PubMed:16141203 ]

Showing metabocard for Succinyl-CoA (MMDBc0029531)

MOL for #<Metabolite:0x00007fecfcad91c0>

3D MOL for #<Metabolite:0x00007fecfcad91c0>

3D SDF for #<Metabolite:0x00007fecfcad91c0>

3D-SDF for #<Metabolite:0x00007fecfcad91c0>

PDB for #<Metabolite:0x00007fecfcad91c0>

3D PDB for #<Metabolite:0x00007fecfcad91c0>

SMILES for #<Metabolite:0x00007fecfcad91c0>

INCHI for #<Metabolite:0x00007fecfcad91c0>

Structure for #<Metabolite:0x00007fecfcad91c0>

3D Structure for #<Metabolite:0x00007fecfcad91c0>