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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (15) Show 15 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:08 UTC

HMDB ID

HMDB0001022

Secondary Accession Numbers

HMDB01022

Metabolite Identification

Common Name

Succinyl-CoA

Description

Succinyl-CoA is an important intermediate in the citric acid cycle, where it is synthesized from α-Ketoglutarate by α-ketoglutarate dehydrogenase (EC 1.2.4.2) through decarboxylation, and is converted into succinate through the hydrolytic release of coenzyme A by succinyl-CoA synthetase (EC 6.2.1.5). Succinyl-CoA may be an end product of peroxisomal beta-oxidation of dicarboxylic fatty acids; the identification of an apparently specific succinyl-CoA thioesterase (ACOT4, EC 3.1.2.3, hydrolyzes succinyl-CoA) in peroxisomes strongly suggests that succinyl-CoA is formed in peroxisomes. Acyl-CoA thioesterases (ACOTs) are a family of enzymes that catalyze the hydrolysis of the CoA esters of various lipids to the free acids and coenzyme A, thereby regulating levels of these compounds. (PMID: 16141203 ).

Structure

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


  Mrv1652305132017302D          

 55 57  0  0  1  0            999 V2000
   25.1021   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4347   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8472   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7672   -1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0222   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3321   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3564   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419   -6.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9274   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -4.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9274   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -3.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0828   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -2.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2413   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7491   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9826   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7122   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3622   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.0223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8867   -1.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2143   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0428   -0.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2144   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6432   -1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -5.7862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5281   -7.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5281   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2426   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9571   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -4.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 53  2  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0001022
     RDKit          3D
Succinyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    0.8384   -0.0821    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.4097   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.8869   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -1.1672   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.3104   -1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.9938   -2.4691 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1103   -0.0643   -3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.4319   -3.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.3159   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.1272   -1.1546 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1079    0.7733   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.2244   -2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.1498   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.4854    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.7452    1.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5870    0.3493    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.0282    0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5474    1.0129    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1529    2.2013   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1665    2.8981   -0.7924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2836    2.1289   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6007    2.2908   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0155    3.5144   -1.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4659    1.3120   -0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0698    0.1483   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7792   -0.0012    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8732    0.9634   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -1.1342   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5294   -1.9379   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -1.8865    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0986   -2.6655    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -4.3006    1.4921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3602   -4.9919    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -4.5598    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -5.0271    2.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.2332   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3384   -1.4094   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.4610    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.5478    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.2071    0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.8895   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.5723   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    0.7294    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    0.6743    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    0.9821    1.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    1.1049    2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700    1.4669    3.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0462    0.4119    2.7689 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    0.7418    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429    1.7800    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864   -0.1233    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    0.4530   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072    1.7855   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5475    2.3115    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322    2.5008   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.3884    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6695    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.9945    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9024   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.9612   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.7869   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -2.0150   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.5477   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -2.2270   -3.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.5229   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    0.2541    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -1.4516    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -1.0378    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -0.5359    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    2.5956   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5599    3.4566   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552    4.4059   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8099   -0.6182   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -0.7117   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -1.7177   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.4635    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -4.4630    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858   -5.9501    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -2.1777    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.8915   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.7105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.8444   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    2.0197   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    1.1524   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.4987   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    1.0496    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    0.1533    3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.8798    3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.5442    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    1.5402    4.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3849   -0.2445    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023   -1.1307    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660   -0.2004   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727    0.5525   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5081   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  1
 17 69  1  1
 19 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 28 74  1  6
 29 75  1  0
 30 76  1  6
 34 77  1  0
 35 78  1  0
 36 79  1  1
 37 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 51 91  1  0
 51 92  1  0
 52 93  1  0
 52 94  1  0
 55 95  1  0
M  END


  Mrv1652305132017302D          

 55 57  0  0  1  0            999 V2000
   25.1021   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4347   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8472   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7672   -1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0222   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3321   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3564   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419   -6.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9274   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -4.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9274   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -3.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3847   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0828   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -2.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2413   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7491   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9826   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7122   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3622   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.0223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8867   -1.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2143   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0428   -0.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2144   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6432   -1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -5.7862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5281   -7.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5281   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2426   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9571   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -4.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 53  2  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(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-ITIYDSSPSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
77.46085733350095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{3-[(2R)-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>
-0.61

> <JCHEM_LOGP>
-6.057050251482925

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8959580727344818

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205988627442897

> <JCHEM_PKA_STRONGEST_BASIC>
4.243758965904162

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.10130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001022
     RDKit          3D
Succinyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    0.8384   -0.0821    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.4097   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.8869   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -1.1672   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.3104   -1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.9938   -2.4691 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1103   -0.0643   -3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.4319   -3.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.3159   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.1272   -1.1546 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1079    0.7733   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.2244   -2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.1498   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.4854    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.7452    1.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5870    0.3493    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.0282    0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5474    1.0129    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1529    2.2013   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1665    2.8981   -0.7924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2836    2.1289   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6007    2.2908   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0155    3.5144   -1.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4659    1.3120   -0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0698    0.1483   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7792   -0.0012    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8732    0.9634   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -1.1342   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5294   -1.9379   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -1.8865    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0986   -2.6655    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -4.3006    1.4921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3602   -4.9919    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -4.5598    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -5.0271    2.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.2332   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3384   -1.4094   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.4610    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.5478    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.2071    0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.8895   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.5723   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    0.7294    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    0.6743    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    0.9821    1.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    1.1049    2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700    1.4669    3.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0462    0.4119    2.7689 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    0.7418    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429    1.7800    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864   -0.1233    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    0.4530   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072    1.7855   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5475    2.3115    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322    2.5008   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.3884    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6695    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.9945    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9024   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.9612   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.7869   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -2.0150   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.5477   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -2.2270   -3.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.5229   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    0.2541    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -1.4516    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -1.0378    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -0.5359    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    2.5956   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5599    3.4566   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552    4.4059   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8099   -0.6182   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -0.7117   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -1.7177   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.4635    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -4.4630    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858   -5.9501    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -2.1777    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.8915   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.7105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.8444   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    2.0197   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    1.1524   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.4987   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    1.0496    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    0.1533    3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.8798    3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.5442    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    1.5402    4.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3849   -0.2445    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023   -1.1307    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660   -0.2004   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727    0.5525   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5081   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  1
 17 69  1  1
 19 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 28 74  1  6
 29 75  1  0
 30 76  1  6
 34 77  1  0
 35 78  1  0
 36 79  1  1
 37 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 51 91  1  0
 51 92  1  0
 52 93  1  0
 52 94  1  0
 55 95  1  0
M  END

HEADER    PROTEIN                                 13-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAY-20         0                                  
HETATM    1  C   UNK     0      46.857  -3.258   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      45.611  -2.353   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      46.381  -4.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.365  -3.258   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.841  -4.722   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      47.287  -5.968   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.265 -10.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.652 -11.571   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      32.932 -11.571   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.598 -10.801   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      30.264 -11.571   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      32.985  -8.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.598  -9.261   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      32.985  -6.951   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      30.317  -6.951   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      31.651  -6.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.318  -4.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.215  -2.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.985  -3.871   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.755  -2.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.651  -4.641   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.317  -3.871   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      35.652  -3.871   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      38.732  -3.871   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.812  -3.871   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      37.192  -2.331   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      37.192  -5.411   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      40.272  -2.331   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.272  -5.411   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      37.192  -3.871   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      40.272  -3.871   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      42.901  -2.782   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      43.936  -5.968   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      42.396  -7.508   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      45.476  -7.508   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      43.936  -7.508   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      43.936  -9.048   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      48.322  -2.782   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      49.466  -3.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.948  -1.375   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      50.800  -3.042   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      49.466  -5.352   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      50.480  -1.536   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      52.134  -3.812   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.800  -6.122   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      52.134  -5.352   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      53.467  -3.042   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      36.986 -10.801   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      38.319 -13.111   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      38.319 -11.571   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.653 -10.801   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      40.987 -11.571   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      43.654 -11.571   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      42.320 -10.801   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      42.320  -9.261   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   54                                                            
CONECT   54   52   53   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0001022
HETATM    1  C1  UNL     1       0.838  -0.082   0.926  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.556  -0.410  -0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.923   0.887  -1.054  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.553  -1.167  -1.283  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.547  -0.310  -1.505  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.728  -0.994  -2.469  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.110  -0.064  -3.624  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.168  -2.432  -3.161  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.141  -1.316  -1.563  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.924   0.127  -1.155  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.108   0.773  -0.026  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.955   1.224  -2.440  1.00  0.00           O  
HETATM   13  O7  UNL     1      -5.471  -0.150  -0.558  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.379  -0.485   0.802  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.768  -0.745   1.388  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.587   0.349   1.290  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.807  -0.028   0.787  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.547   1.013   0.172  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.153   2.201  -0.266  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.166   2.898  -0.792  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.284   2.129  -0.696  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.601   2.291  -1.047  1.00  0.00           C  
HETATM   23  N3  UNL     1     -13.016   3.514  -1.682  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.466   1.312  -0.800  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.070   0.148  -0.204  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.779  -0.001   0.136  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.873   0.963  -0.096  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.439  -1.134  -0.191  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.529  -1.938  -0.518  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.424  -1.886   0.645  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.099  -2.665   1.575  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.702  -4.301   1.492  1.00  0.00           P  
HETATM   33  O11 UNL     1      -8.360  -4.992   0.295  1.00  0.00           O  
HETATM   34  O12 UNL     1      -6.052  -4.560   1.509  1.00  0.00           O  
HETATM   35  O13 UNL     1      -8.368  -5.027   2.883  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.800  -1.233  -0.195  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.338  -1.409  -1.476  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.774  -0.461   0.699  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.468  -0.548   1.906  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.816   0.207   0.126  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.875   0.890  -0.417  1.00  0.00           C  
HETATM   42  C18 UNL     1       7.255   0.572  -0.049  1.00  0.00           C  
HETATM   43  C19 UNL     1       7.637   0.729   1.340  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.893   0.674   2.324  1.00  0.00           O  
HETATM   45  N7  UNL     1       9.037   0.982   1.639  1.00  0.00           N  
HETATM   46  C20 UNL     1       9.400   1.105   2.999  1.00  0.00           C  
HETATM   47  C21 UNL     1      10.770   1.467   3.386  1.00  0.00           C  
HETATM   48  S1  UNL     1      12.046   0.412   2.769  1.00  0.00           S  
HETATM   49  C22 UNL     1      12.498   0.742   1.108  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.043   1.780   0.554  1.00  0.00           O  
HETATM   51  C23 UNL     1      13.386  -0.123   0.312  1.00  0.00           C  
HETATM   52  C24 UNL     1      13.587   0.453  -1.061  1.00  0.00           C  
HETATM   53  C25 UNL     1      14.207   1.786  -1.004  1.00  0.00           C  
HETATM   54  O18 UNL     1      14.548   2.311   0.072  1.00  0.00           O  
HETATM   55  O19 UNL     1      14.432   2.501  -2.189  1.00  0.00           O  
HETATM   56  H1  UNL     1       1.456   0.388   1.680  1.00  0.00           H  
HETATM   57  H2  UNL     1       0.040   0.669   0.614  1.00  0.00           H  
HETATM   58  H3  UNL     1       0.289  -0.994   1.232  1.00  0.00           H  
HETATM   59  H4  UNL     1       3.010   0.902  -1.227  1.00  0.00           H  
HETATM   60  H5  UNL     1       1.423   0.961  -2.046  1.00  0.00           H  
HETATM   61  H6  UNL     1       1.630   1.787  -0.439  1.00  0.00           H  
HETATM   62  H7  UNL     1       0.198  -2.015  -0.671  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.001  -1.548  -2.190  1.00  0.00           H  
HETATM   64  H9  UNL     1      -0.493  -2.227  -3.859  1.00  0.00           H  
HETATM   65  H10 UNL     1      -4.908   1.523  -2.568  1.00  0.00           H  
HETATM   66  H11 UNL     1      -4.854   0.254   1.409  1.00  0.00           H  
HETATM   67  H12 UNL     1      -4.812  -1.452   0.820  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.620  -1.038   2.444  1.00  0.00           H  
HETATM   69  H14 UNL     1      -9.399  -0.536   1.607  1.00  0.00           H  
HETATM   70  H15 UNL     1      -8.145   2.596  -0.224  1.00  0.00           H  
HETATM   71  H16 UNL     1     -13.560   3.457  -2.551  1.00  0.00           H  
HETATM   72  H17 UNL     1     -12.755   4.406  -1.245  1.00  0.00           H  
HETATM   73  H18 UNL     1     -13.810  -0.618  -0.026  1.00  0.00           H  
HETATM   74  H19 UNL     1      -7.954  -0.712  -1.089  1.00  0.00           H  
HETATM   75  H20 UNL     1      -9.845  -1.718  -1.453  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.716  -2.464   0.014  1.00  0.00           H  
HETATM   77  H22 UNL     1      -5.703  -4.463   0.599  1.00  0.00           H  
HETATM   78  H23 UNL     1      -8.686  -5.950   2.679  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.593  -2.178   0.280  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.896  -0.891  -2.169  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.133   0.711   1.367  1.00  0.00           H  
HETATM   82  H27 UNL     1       5.790   0.844  -1.589  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.750   2.020  -0.296  1.00  0.00           H  
HETATM   84  H29 UNL     1       7.983   1.152  -0.727  1.00  0.00           H  
HETATM   85  H30 UNL     1       7.533  -0.499  -0.328  1.00  0.00           H  
HETATM   86  H31 UNL     1       9.674   1.050   0.857  1.00  0.00           H  
HETATM   87  H32 UNL     1       9.042   0.153   3.527  1.00  0.00           H  
HETATM   88  H33 UNL     1       8.688   1.880   3.479  1.00  0.00           H  
HETATM   89  H34 UNL     1      10.929   2.544   3.063  1.00  0.00           H  
HETATM   90  H35 UNL     1      10.887   1.540   4.521  1.00  0.00           H  
HETATM   91  H36 UNL     1      14.385  -0.244   0.808  1.00  0.00           H  
HETATM   92  H37 UNL     1      12.902  -1.131   0.186  1.00  0.00           H  
HETATM   93  H38 UNL     1      14.166  -0.200  -1.727  1.00  0.00           H  
HETATM   94  H39 UNL     1      12.573   0.553  -1.535  1.00  0.00           H  
HETATM   95  H40 UNL     1      14.232   3.508  -2.180  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   36
CONECT    3   59   60   61
CONECT    4    5   62   63
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   64
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   65
CONECT   13   14
CONECT   14   15   66   67
CONECT   15   16   30   68
CONECT   16   17
CONECT   17   18   28   69
CONECT   18   19   27
CONECT   19   20   20   70
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   71   72
CONECT   24   25   25
CONECT   25   26   73
CONECT   26   27   27
CONECT   28   29   30   74
CONECT   29   75
CONECT   30   31   76
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   77
CONECT   35   78
CONECT   36   37   38   79
CONECT   37   80
CONECT   38   39   39   40
CONECT   40   41   81
CONECT   41   42   82   83
CONECT   42   43   84   85
CONECT   43   44   44   45
CONECT   45   46   86
CONECT   46   47   87   88
CONECT   47   48   89   90
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   91   92
CONECT   52   53   93   94
CONECT   53   54   54   55
CONECT   55   95
END

HMDB0001022
     RDKit          3D
Succinyl-CoA
 95 97  0  0  0  0  0  0  0  0999 V2000
    0.8384   -0.0821    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.4097   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.8869   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -1.1672   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -0.3104   -1.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283   -0.9938   -2.4691 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1103   -0.0643   -3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -2.4319   -3.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.3159   -1.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.1272   -1.1546 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1079    0.7733   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.2244   -2.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.1498   -0.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.4854    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.7452    1.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5870    0.3493    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072   -0.0282    0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5474    1.0129    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1529    2.2013   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1665    2.8981   -0.7924 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2836    2.1289   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6007    2.2908   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0155    3.5144   -1.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4659    1.3120   -0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0698    0.1483   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7792   -0.0012    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8732    0.9634   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -1.1342   -0.1906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5294   -1.9379   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236   -1.8865    0.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0986   -2.6655    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7020   -4.3006    1.4921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3602   -4.9919    0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -4.5598    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -5.0271    2.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -1.2332   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3384   -1.4094   -1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.4610    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.5478    1.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.2071    0.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    0.8895   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.5723   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    0.7294    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    0.6743    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    0.9821    1.6389 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3999    1.1049    2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7700    1.4669    3.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0462    0.4119    2.7689 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4980    0.7418    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0429    1.7800    0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864   -0.1233    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    0.4530   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2072    1.7855   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5475    2.3115    0.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4322    2.5008   -2.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    0.3884    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6695    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.9945    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.9024   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    0.9612   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.7869   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977   -2.0150   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.5477   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -2.2270   -3.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083    1.5229   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    0.2541    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117   -1.4516    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6204   -1.0378    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994   -0.5359    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    2.5956   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5599    3.4566   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552    4.4059   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8099   -0.6182   -0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9543   -0.7117   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8450   -1.7177   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7164   -2.4635    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028   -4.4630    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6858   -5.9501    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -2.1777    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -0.8915   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.7105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.8444   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498    2.0197   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    1.1524   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.4987   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    1.0496    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    0.1533    3.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.8798    3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.5442    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    1.5402    4.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3849   -0.2445    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023   -1.1307    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1660   -0.2004   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727    0.5525   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5081   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  1
 17 69  1  1
 19 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 28 74  1  6
 29 75  1  0
 30 76  1  6
 34 77  1  0
 35 78  1  0
 36 79  1  1
 37 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 51 91  1  0
 51 92  1  0
 52 93  1  0
 52 94  1  0
 55 95  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
coenzyme A, S-(Hydrogen butanedioate)	ChEBI
S-(3-Carboxy-propionyl)-CoA	ChEBI
S-(3-Carboxy-propionyl)-coenzym-a	ChEBI
S-(3-Carboxypropionyl)-coenzyme A	ChEBI
S-(Hydrogen succinyl)-CoA	ChEBI
S-(Hydrogen succinyl)coenzyme A	ChEBI
Succinyl coenzyme A	ChEBI
coenzyme A, S-(Hydrogen butanedioic acid)	Generator
Succinyl-coenzyme A	ChEBI
S-Succinoylcoenzyme A	HMDB
Succinyl CoA	HMDB
Succinyl-CoA	HMDB

Chemical Formula

C₂₅H₄₀N₇O₁₉P₃S

Average Molecular Weight

867.607

Monoisotopic Molecular Weight

867.131252359

IUPAC Name

4-[(2-{3-[(2R)-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

succinyl-coa

CAS Registry Number

604-98-8

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(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-ITIYDSSPSA-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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
Pentose monosaccharide
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Hydroxy fatty acid
Thia fatty acid
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Thiocarboxylic acid ester
Secondary alcohol
Carbothioic s-ester
Amino acid or derivatives
Amino acid
Thiocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Sulfenyl compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organopnictogen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

omega-carboxyacyl-CoA (CHEBI:15380 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.84 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-6.1	ChemAxon
logS	-2.4	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	77.46 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.758	30932474
DeepCCS	[M-H]-	240.034	30932474
DeepCCS	[M-2H]-	274.068	30932474
DeepCCS	[M+Na]+	248.087	30932474
AllCCS	[M+H]+	255.2	32859911
AllCCS	[M+H-H2O]+	255.7	32859911
AllCCS	[M+NH4]+	254.7	32859911
AllCCS	[M+Na]+	254.6	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	259.7	32859911
AllCCS	[M+HCOO]-	264.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.22 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2772 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	562.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	938.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	77.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	353.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	400.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	965.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	644.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	235.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	703.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	551.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	413.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	635.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O	5926.2	Standard polar	33892256
Succinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O	4351.0	Standard non polar	33892256
Succinyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O	6763.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Skeletal Muscle
Testis

Pathways

Name	SMPDB/PathBank	KEGG
Valine, leucine and isoleucine degradation	Not Available
Citric Acid Cycle
Propanoate metabolism	Not Available
Threonine and 2-Oxobutanoate Degradation		Not Available
Glycine, serine and threonine metabolism	Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03699

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Succinyl-CoA

METLIN ID

Not Available

PubChem Compound

92133

PDB ID

Not Available

ChEBI ID

15380

Food Biomarker Ontology

Not Available

VMH ID

SUCCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Wollemann, M. Mechanism of the succinyl-coenzyme A synthesis in brain extracts. Acta Physiologica Academiae Scientiarum Hungaricae (1959), 16 153-4.

Material Safety Data Sheet (MSDS)

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. [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. 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. Epub 2005 Aug 31. [PubMed:16141203 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 5-aminolevulinate synthase, erythroid-specific, mitochondrial

General function:: Involved in 5-aminolevulinate synthase activity
Specific function:: Not Available
Gene Name:: ALAS2
Uniprot ID:: P22557
Molecular weight:: 64632.86

Reactions

Succinyl-CoA + Glycine → 5-Aminolevulinic acid + Coenzyme A + CO(2)	details
Succinyl-CoA + Glycine → 5-Aminolevulinic acid + Coenzyme A + Carbon dioxide	details

Enzyme Details

2. 5-aminolevulinate synthase, nonspecific, mitochondrial

General function:: Involved in 5-aminolevulinate synthase activity
Specific function:: Not Available
Gene Name:: ALAS1
Uniprot ID:: P13196
Molecular weight:: 70580.325

Reactions

Succinyl-CoA + Glycine → 5-Aminolevulinic acid + Coenzyme A + CO(2)	details
Succinyl-CoA + Glycine → 5-Aminolevulinic acid + Coenzyme A + Carbon dioxide	details

Enzyme Details

3. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

4. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

5. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Reactions

Succinyl-CoA + Acetyl-CoA → Coenzyme A + 3-Oxoadipyl-CoA	details

Enzyme Details

6. Dihydrolipoyl dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Lipoamide dehydrogenase is a component of the glycine cleavage system as well as of the alpha-ketoacid dehydrogenase complexes. Involved in the hyperactivation of spermatazoa during capacitation and in the spermatazoal acrosome reaction.
Gene Name:: DLD
Uniprot ID:: P09622
Molecular weight:: 54176.91

Enzyme Details

7. Methylmalonyl-CoA mutase, mitochondrial

General function:: Involved in isomerase activity
Specific function:: Involved in the degradation of several amino acids, odd-chain fatty acids and cholesterol via propionyl-CoA to the tricarboxylic acid cycle. MCM has different functions in other species.
Gene Name:: MUT
Uniprot ID:: P22033
Molecular weight:: 83133.755

Reactions

Methylmalonyl-CoA → Succinyl-CoA	details

Enzyme Details

8. 2-oxoglutarate dehydrogenase, mitochondrial

General function:: Involved in oxoglutarate dehydrogenase (succinyl-transferring) activity
Specific function:: The 2-oxoglutarate dehydrogenase complex catalyzes the overall conversion of 2-oxoglutarate to succinyl-CoA and CO(2). It contains multiple copies of three enzymatic components: 2-oxoglutarate dehydrogenase (E1), dihydrolipoamide succinyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:: OGDH
Uniprot ID:: Q02218
Molecular weight:: 48179.59

Enzyme Details

9. Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial

General function:: Involved in CoA-transferase activity
Specific function:: Key enzyme for ketone body catabolism. Transfers the CoA moiety from succinate to acetoacetate. Formation of the enzyme-CoA intermediate proceeds via an unstable anhydride species formed between the carboxylate groups of the enzyme and substrate.
Gene Name:: OXCT1
Uniprot ID:: P55809
Molecular weight:: 56157.175

Reactions

Succinyl-CoA + a 3-oxo acid → Succinic acid + a 3-oxoacyl-CoA	details
Succinyl-CoA + Acetoacetic acid → Succinic acid + Acetoacetyl-CoA	details

Enzyme Details

10. Succinyl-CoA:3-ketoacid coenzyme A transferase 2, mitochondrial

General function:: Involved in CoA-transferase activity
Specific function:: Key enzyme for ketone body catabolism. Transfers the CoA moiety from succinate to acetoacetate. Formation of the enzyme-CoA intermediate proceeds via an unstable anhydride species formed between the carboxylate groups of the enzyme and substrate (By similarity).
Gene Name:: OXCT2
Uniprot ID:: Q9BYC2
Molecular weight:: 56139.41

Reactions

Succinyl-CoA + a 3-oxo acid → Succinic acid + a 3-oxoacyl-CoA	details
Succinyl-CoA + Acetoacetic acid → Succinic acid + Acetoacetyl-CoA	details

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Showing metabocard for Succinyl-CoA (HMDB0001022)

MOL for HMDB0001022 (Succinyl-CoA)

3D MOL for HMDB0001022 (Succinyl-CoA)

3D SDF for HMDB0001022 (Succinyl-CoA)

3D-SDF for HMDB0001022 (Succinyl-CoA)

PDB for HMDB0001022 (Succinyl-CoA)

3D PDB for HMDB0001022 (Succinyl-CoA)

SMILES for HMDB0001022 (Succinyl-CoA)

INCHI for HMDB0001022 (Succinyl-CoA)

Structure for HMDB0001022 (Succinyl-CoA)

3D Structure for HMDB0001022 (Succinyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

Reactions

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