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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (113)transporters (1) Show 114 proteins XML

enzymes (113)transporters (1) Show 114 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 07:54:32 UTC

Update Date

2021-09-14 15:42:51 UTC

HMDB ID

HMDB0003948

Secondary Accession Numbers

HMDB03948

Metabolite Identification

Common Name

(2E)-Decenoyl-CoA

Description

(2E)-Decenoyl-CoA is a beta-oxidation intermediate, the substrate of the enzyme peroxisomal acyl-CoA thioesterase 2 (PTE-2, 3.1.2.2), which is localized in the peroxisome. The peroxisomal beta-oxidation system contains two sets of enzymes, one of which is involved in the oxidation of branched chain fatty acids and intermediates in the hepatic bile acid biosynthetic pathway and consists of one or two branched-chain acyl-CoA oxidase(s), a D-specific bifunctional protein and the sterol carrier-like protein x (SCPx). Peroxisomes are cellular organelles present in all eukaryotic cells. They play an indispensable role in the metabolism of a variety of lipids including very long-chain fatty acids, dicarboxylic fatty acids, bile acids, prostaglandins, leukotrienes, thromboxanes, pristanic acid, and xenobiotic fatty acids. (PMID: 11673457 ).

Structure

MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
   25.5243   -9.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9960  -10.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3053  -10.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378   -9.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2553  -11.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5797   -9.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7539   -8.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -8.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3622  -10.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -12.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -13.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -12.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -13.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -14.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5919  -10.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4346   -9.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -10.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4617  -10.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7318  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9454  -11.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706  -13.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -13.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4174   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -13.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705  -10.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6643   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0805  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8387   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0132   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7884   -8.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2098   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1201   -9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6815   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9628   -8.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3670   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6312   -8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1029   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6987   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8560   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9456   -9.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2774   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  1 59  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 59  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
M  END


  Mrv0541 02231219502D          

 59 61  0  0  1  0            999 V2000
   25.5243   -9.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2472   -8.8882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8216   -9.9109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2429   -9.7641    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304  -11.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -9.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6367  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1532  -10.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -8.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6351   -8.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -9.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8594   -9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9960  -10.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3053  -10.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378   -9.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2553  -11.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5797   -9.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060  -10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7539   -8.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -8.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3622  -10.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -12.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6891  -13.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -12.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -13.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -14.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5919  -10.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4346   -9.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9477  -10.2853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4617  -10.9519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7318  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9454  -11.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4002  -10.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706  -13.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9085  -13.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4174   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1940  -13.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705  -10.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6643   -9.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7543   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0805  -10.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795  -12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8387   -9.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -9.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0132   -9.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5415   -9.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7884   -8.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2098   -8.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1201   -9.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6815   -9.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9628   -8.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3670   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6312   -8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1029   -9.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6987   -9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8560   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9456   -9.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2774   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 57  1  0  0  0  0
  1 59  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 51  2  0  0  0  0
 21 59  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 51  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-VHTAIFHGSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
87.07527211141952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-2.9315375449663548

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.13520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

https://cactus.nci.nih.gov/chemical/structure/CCCCCCC%5CC=C%5CC(=O)SCCNC(=O)C...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:110})
111113  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      47.645 -17.210   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      22.861 -16.591   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.667 -18.500   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      30.320 -18.226   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      23.763 -21.218   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.829 -17.734   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.855 -20.441   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.419 -19.403   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.894 -15.449   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.719 -15.559   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      28.914 -17.597   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.004 -17.624   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      31.726 -18.855   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.570 -19.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.764 -17.253   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.943 -20.741   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.949 -16.820   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      29.691 -19.632   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      36.874 -16.775   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.181 -16.226   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      49.209 -19.370   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      21.820 -23.155   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      21.820 -25.633   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      19.029 -22.854   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.695 -25.164   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      19.029 -27.474   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      38.438 -18.935   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      43.745 -18.387   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.302 -19.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.395 -20.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.766 -19.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.298 -21.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.014 -18.775   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.363 -23.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.718 -24.394   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.363 -25.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.379 -18.581   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.029 -25.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.785 -19.209   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.973 -17.952   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.008 -17.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.750 -19.987   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.695 -23.624   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.032 -18.307   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.686 -18.032   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.091 -18.661   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      57.011 -17.016   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.605 -16.387   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.258 -16.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.358 -17.290   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      42.339 -17.758   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.664 -16.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.952 -16.661   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.912 -15.838   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.992 -17.484   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      51.704 -17.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.398 -18.113   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.298 -16.936   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.051 -17.838   0.000  0.00  0.00           C+0
CONECT    1   57   59                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   51                                                            
CONECT   21   59                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   51   55                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   51                                                       
CONECT   47   48   49                                                       
CONECT   48   47   50                                                       
CONECT   49   47   52                                                       
CONECT   50   48   53                                                       
CONECT   51   20   28   46                                                  
CONECT   52   49   54                                                       
CONECT   53   50   56                                                       
CONECT   54   52                                                            
CONECT   55   28   57                                                       
CONECT   56   53   58                                                       
CONECT   57    1   55                                                       
CONECT   58   56   59                                                       
CONECT   59    1   21   58                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    https://cactus.nci.nih.gov/chemical/structure/CCCCCCC%5CC=C%5CC(=O)SCCNC(=O)C... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1      21.043  -7.118  -0.217  1.00  0.00           C  
HETATM    2  C   UNL     1      19.667  -6.585  -0.622  1.00  0.00           C  
HETATM    3  C   UNL     1      19.481  -5.174  -0.061  1.00  0.00           C  
HETATM    4  C   UNL     1      18.106  -4.641  -0.466  1.00  0.00           C  
HETATM    5  C   UNL     1      17.920  -3.230   0.095  1.00  0.00           C  
HETATM    6  C   UNL     1      16.544  -2.697  -0.310  1.00  0.00           C  
HETATM    7  C   UNL     1      16.359  -1.285   0.250  1.00  0.00           C  
HETATM    8  C   UNL     1      15.004  -0.760  -0.149  1.00  0.00           C  
HETATM    9  C   UNL     1      14.159  -0.326   0.782  1.00  0.00           C  
HETATM   10  C   UNL     1      12.836   0.187   0.392  1.00  0.00           C  
HETATM   11  O   UNL     1      12.515   0.213  -0.781  1.00  0.00           O  
HETATM   12  S   UNL     1      11.716   0.763   1.625  1.00  0.00           S  
HETATM   13  C   UNL     1      10.320   1.246   0.580  1.00  0.00           C  
HETATM   14  C   UNL     1       9.192   1.793   1.457  1.00  0.00           C  
HETATM   15  N   UNL     1       8.061   2.184   0.611  1.00  0.00           N  
HETATM   16  C   UNL     1       6.947   2.696   1.170  1.00  0.00           C  
HETATM   17  O   UNL     1       6.880   2.834   2.373  1.00  0.00           O  
HETATM   18  C   UNL     1       5.784   3.099   0.300  1.00  0.00           C  
HETATM   19  C   UNL     1       4.657   3.646   1.177  1.00  0.00           C  
HETATM   20  N   UNL     1       3.526   4.037   0.332  1.00  0.00           N  
HETATM   21  C   UNL     1       2.412   4.549   0.890  1.00  0.00           C  
HETATM   22  O   UNL     1       2.308   4.603   2.098  1.00  0.00           O  
HETATM   23  C   UNL     1       1.294   5.056   0.015  1.00  0.00           C  
HETATM   24  O   UNL     1       1.715   5.040  -1.351  1.00  0.00           O  
HETATM   25  C   UNL     1       0.068   4.157   0.182  1.00  0.00           C  
HETATM   26  C   UNL     1       0.460   2.704  -0.094  1.00  0.00           C  
HETATM   27  C   UNL     1      -0.464   4.280   1.611  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.019   4.589  -0.805  1.00  0.00           C  
HETATM   29  O   UNL     1      -2.164   3.749  -0.649  1.00  0.00           O  
HETATM   30  P   UNL     1      -3.502   3.918  -1.529  1.00  0.00           P  
HETATM   31  O   UNL     1      -4.189   5.335  -1.195  1.00  0.00           O  
HETATM   32  O   UNL     1      -3.156   3.864  -2.967  1.00  0.00           O  
HETATM   33  O   UNL     1      -4.529   2.728  -1.179  1.00  0.00           O  
HETATM   34  P   UNL     1      -5.795   2.085  -1.937  1.00  0.00           P  
HETATM   35  O   UNL     1      -7.053   3.083  -1.821  1.00  0.00           O  
HETATM   36  O   UNL     1      -5.462   1.875  -3.364  1.00  0.00           O  
HETATM   37  O   UNL     1      -6.166   0.672  -1.259  1.00  0.00           O  
HETATM   38  C   UNL     1      -7.180  -0.195  -1.771  1.00  0.00           C  
HETATM   39  C   UNL     1      -7.273  -1.444  -0.893  1.00  0.00           C  
HETATM   40  H   UNL     1      -6.292  -1.913  -0.811  1.00  0.00           H  
HETATM   41  O   UNL     1      -7.756  -1.089   0.413  1.00  0.00           O  
HETATM   42  C   UNL     1      -8.560  -2.194   0.880  1.00  0.00           C  
HETATM   43  H   UNL     1      -7.926  -3.004   1.242  1.00  0.00           H  
HETATM   44  C   UNL     1      -9.338  -2.635  -0.386  1.00  0.00           C  
HETATM   45  H   UNL     1     -10.205  -1.995  -0.552  1.00  0.00           H  
HETATM   46  O   UNL     1      -9.731  -4.006  -0.292  1.00  0.00           O  
HETATM   47  C   UNL     1      -8.280  -2.439  -1.503  1.00  0.00           C  
HETATM   48  H   UNL     1      -8.741  -2.015  -2.396  1.00  0.00           H  
HETATM   49  O   UNL     1      -7.643  -3.680  -1.812  1.00  0.00           O  
HETATM   50  P   UNL     1      -7.659  -4.332  -3.284  1.00  0.00           P  
HETATM   51  O   UNL     1      -6.850  -3.380  -4.301  1.00  0.00           O  
HETATM   52  O   UNL     1      -6.962  -5.782  -3.237  1.00  0.00           O  
HETATM   53  O   UNL     1      -9.058  -4.471  -3.747  1.00  0.00           O  
HETATM   54  N   UNL     1      -9.482  -1.754   1.929  1.00  0.00           N  
HETATM   55  C   UNL     1      -9.932  -0.482   2.126  1.00  0.00           C  
HETATM   56  N   UNL     1     -10.738  -0.449   3.147  1.00  0.00           N  
HETATM   57  C   UNL     1     -10.856  -1.693   3.669  1.00  0.00           C  
HETATM   58  C   UNL     1     -11.568  -2.250   4.745  1.00  0.00           C  
HETATM   59  N   UNL     1     -12.377  -1.460   5.544  1.00  0.00           N  
HETATM   60  N   UNL     1     -11.446  -3.552   4.979  1.00  0.00           N  
HETATM   61  C   UNL     1     -10.677  -4.314   4.222  1.00  0.00           C  
HETATM   62  N   UNL     1      -9.993  -3.836   3.204  1.00  0.00           N  
HETATM   63  C   UNL     1     -10.056  -2.546   2.891  1.00  0.00           C  
HETATM   64  H   UNL     1      21.175  -8.124  -0.616  1.00  0.00           H  
HETATM   65  H   UNL     1      21.818  -6.464  -0.616  1.00  0.00           H  
HETATM   66  H   UNL     1      21.116  -7.147   0.871  1.00  0.00           H  
HETATM   67  H   UNL     1      19.594  -6.557  -1.709  1.00  0.00           H  
HETATM   68  H   UNL     1      18.892  -7.240  -0.222  1.00  0.00           H  
HETATM   69  H   UNL     1      19.554  -5.202   1.026  1.00  0.00           H  
HETATM   70  H   UNL     1      20.256  -4.520  -0.460  1.00  0.00           H  
HETATM   71  H   UNL     1      18.033  -4.613  -1.553  1.00  0.00           H  
HETATM   72  H   UNL     1      17.331  -5.295  -0.067  1.00  0.00           H  
HETATM   73  H   UNL     1      17.993  -3.258   1.182  1.00  0.00           H  
HETATM   74  H   UNL     1      18.695  -2.575  -0.305  1.00  0.00           H  
HETATM   75  H   UNL     1      16.471  -2.668  -1.398  1.00  0.00           H  
HETATM   76  H   UNL     1      15.769  -3.351   0.089  1.00  0.00           H  
HETATM   77  H   UNL     1      16.432  -1.314   1.337  1.00  0.00           H  
HETATM   78  H   UNL     1      17.134  -0.631  -0.149  1.00  0.00           H  
HETATM   79  H   UNL     1      14.719  -0.737  -1.190  1.00  0.00           H  
HETATM   80  H   UNL     1      14.444  -0.349   1.823  1.00  0.00           H  
HETATM   81  H   UNL     1      10.640   2.016  -0.122  1.00  0.00           H  
HETATM   82  H   UNL     1       9.962   0.377   0.028  1.00  0.00           H  
HETATM   83  H   UNL     1       8.871   1.023   2.159  1.00  0.00           H  
HETATM   84  H   UNL     1       9.550   2.662   2.009  1.00  0.00           H  
HETATM   85  H   UNL     1       8.115   2.074  -0.351  1.00  0.00           H  
HETATM   86  H   UNL     1       6.105   3.869  -0.402  1.00  0.00           H  
HETATM   87  H   UNL     1       5.426   2.230  -0.252  1.00  0.00           H  
HETATM   88  H   UNL     1       4.336   2.876   1.879  1.00  0.00           H  
HETATM   89  H   UNL     1       5.014   4.515   1.730  1.00  0.00           H  
HETATM   90  H   UNL     1       3.579   3.927  -0.631  1.00  0.00           H  
HETATM   91  H   UNL     1       1.040   6.076   0.305  1.00  0.00           H  
HETATM   92  H   UNL     1       1.957   4.163  -1.677  1.00  0.00           H  
HETATM   93  H   UNL     1       1.234   2.397   0.609  1.00  0.00           H  
HETATM   94  H   UNL     1      -0.414   2.063   0.025  1.00  0.00           H  
HETATM   95  H   UNL     1       0.838   2.617  -1.112  1.00  0.00           H  
HETATM   96  H   UNL     1      -0.635   5.330   1.847  1.00  0.00           H  
HETATM   97  H   UNL     1      -1.401   3.730   1.699  1.00  0.00           H  
HETATM   98  H   UNL     1       0.267   3.866   2.307  1.00  0.00           H  
HETATM   99  H   UNL     1      -1.298   5.624  -0.608  1.00  0.00           H  
HETATM  100  H   UNL     1      -0.640   4.501  -1.823  1.00  0.00           H  
HETATM  101  H   UNL     1      -4.442   5.440  -0.268  1.00  0.00           H  
HETATM  102  H   UNL     1      -7.327   3.266  -0.912  1.00  0.00           H  
HETATM  103  H   UNL     1      -8.138   0.325  -1.767  1.00  0.00           H  
HETATM  104  H   UNL     1      -6.928  -0.485  -2.791  1.00  0.00           H  
HETATM  105  H   UNL     1     -10.322  -4.195   0.449  1.00  0.00           H  
HETATM  106  H   UNL     1      -5.923  -3.244  -4.059  1.00  0.00           H  
HETATM  107  H   UNL     1      -6.936  -6.234  -4.091  1.00  0.00           H  
HETATM  108  H   UNL     1      -9.660   0.372   1.523  1.00  0.00           H  
HETATM  109  H   UNL     1     -12.457  -0.510   5.363  1.00  0.00           H  
HETATM  110  H   UNL     1     -12.863  -1.856   6.284  1.00  0.00           H  
HETATM  111  H   UNL     1     -10.607  -5.368   4.447  1.00  0.00           H  
CONECT    1    2   64   65   66                                       
CONECT    2    1    3   67   68                                       
CONECT    3    2    4   69   70                                       
CONECT    4    3    5   71   72                                       
CONECT    5    4    6   73   74                                       
CONECT    6    5    7   75   76                                       
CONECT    7    6    8   77   78                                       
CONECT    8    7    9    9   79                                       
CONECT    9    8    8   10   80                                       
CONECT   10    9   11   11   12                                       
CONECT   11   10   10                                                 
CONECT   12   10   13                                                 
CONECT   13   12   14   81   82                                       
CONECT   14   13   15   83   84                                       
CONECT   15   14   16   85                                            
CONECT   16   15   17   17   18                                       
CONECT   17   16   16                                                 
CONECT   18   16   19   86   87                                       
CONECT   19   18   20   88   89                                       
CONECT   20   19   21   90                                            
CONECT   21   20   22   22   23                                       
CONECT   22   21   21                                                 
CONECT   23   21   24   25   91                                       
CONECT   24   23   92                                                 
CONECT   25   23   26   27   28                                       
CONECT   26   25   93   94   95                                       
CONECT   27   25   96   97   98                                       
CONECT   28   25   29   99  100                                       
CONECT   29   28   30                                                 
CONECT   30   29   31   32   32                                       
CONECT   30   33                                                      
CONECT   31   30  101                                                 
CONECT   32   30   30                                                 
CONECT   33   30   34                                                 
CONECT   34   33   35   36   36                                       
CONECT   34   37                                                      
CONECT   35   34  102                                                 
CONECT   36   34   34                                                 
CONECT   37   34   38                                                 
CONECT   38   37   39  103  104                                       
CONECT   39   38   40   41   47                                       
CONECT   40   39                                                      
CONECT   41   39   42                                                 
CONECT   42   41   43   44   54                                       
CONECT   43   42                                                      
CONECT   44   42   45   46   47                                       
CONECT   45   44                                                      
CONECT   46   44  105                                                 
CONECT   47   44   48   39   49                                       
CONECT   48   47                                                      
CONECT   49   47   50                                                 
CONECT   50   49   51   52   53                                       
CONECT   50   53                                                      
CONECT   51   50  106                                                 
CONECT   52   50  107                                                 
CONECT   53   50   50                                                 
CONECT   54   42   55   63                                            
CONECT   55   54   56   56  108                                       
CONECT   56   55   55   57                                            
CONECT   57   56   58   58   63                                       
CONECT   58   57   57   59   60                                       
CONECT   59   58  109  110                                            
CONECT   60   58   61   61                                            
CONECT   61   60   60   62  111                                       
CONECT   62   61   63   63                                            
CONECT   63   62   62   54   57                                       
CONECT   64    1                                                      
CONECT   65    1                                                      
CONECT   66    1                                                      
CONECT   67    2                                                      
CONECT   68    2                                                      
CONECT   69    3                                                      
CONECT   70    3                                                      
CONECT   71    4                                                      
CONECT   72    4                                                      
CONECT   73    5                                                      
CONECT   74    5                                                      
CONECT   75    6                                                      
CONECT   76    6                                                      
CONECT   77    7                                                      
CONECT   78    7                                                      
CONECT   79    8                                                      
CONECT   80    9                                                      
CONECT   81   13                                                      
CONECT   82   13                                                      
CONECT   83   14                                                      
CONECT   84   14                                                      
CONECT   85   15                                                      
CONECT   86   18                                                      
CONECT   87   18                                                      
CONECT   88   19                                                      
CONECT   89   19                                                      
CONECT   90   20                                                      
CONECT   91   23                                                      
CONECT   92   24                                                      
CONECT   93   26                                                      
CONECT   94   26                                                      
CONECT   95   26                                                      
CONECT   96   27                                                      
CONECT   97   27                                                      
CONECT   98   27                                                      
CONECT   99   28                                                      
CONECT  100   28                                                      
CONECT  101   31                                                      
CONECT  102   35                                                      
CONECT  103   38                                                      
CONECT  104   38                                                      
CONECT  105   46                                                      
CONECT  106   51                                                      
CONECT  107   52                                                      
CONECT  108   55                                                      
CONECT  109   59                                                      
CONECT  110   59                                                      
CONECT  111   61                                                      
MASTER        0    0    0    0    0    0    0    0  111    0  111    0
END

https://cactus.nci.nih.gov/chemical/structure/CCCCCCC%5CC=C%5CC(=O)SCCNC(=O)C...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:110})
111113  0  0  0  0  0  0  0  0999 V2000
   21.0427   -7.1184   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6669   -6.5855   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4814   -5.1740   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1056   -4.6411   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-S-2-Decenoate	HMDB
(e)-S-2-Decenoate CoA	HMDB
(e)-S-2-Decenoate coenzyme A	HMDB
(e)-S-2-Decenoic acid	HMDB
2-trans-Decenoyl-CoA	HMDB
2-trans-Decenoyl-coenzyme A	HMDB
S-(2E)-2-Decenoate	HMDB
S-(2E)-2-Decenoate CoA	HMDB
S-(2E)-2-Decenoate coenzyme A	HMDB
S-(2E)-2-Decenoic acid	HMDB
trans-2-Decenoylcoenzyme A	HMDB
trans-D2,3-Decenoyl-CoA	HMDB
trans-D2,3-Decenoyl-coenzyme A	HMDB
trans-Dec-2-enoyl-CoA	HMDB
trans-Dec-2-enoyl-coenzyme A	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₇P₃S

Average Molecular Weight

919.768

Monoisotopic Molecular Weight

919.235323499

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

10018-95-8

SMILES

CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1

InChI Key

MGNBGCRQQFMNBM-VHTAIFHGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Fatty acyl CoAs (C05275 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Cellular process:

Cell signaling

Biochemical pathway:

Biochemical process:

Role

Industrial application:

Biological role:

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	-0.381	Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-2.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	210.14 m³·mol⁻¹	ChemAxon
Polarizability	87.08 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 Spectral Properties

Collision Cross Sections

Name	Adduct	Type	Data Source	Value	Reference

Retention Indices

Underivatized

Not Available

Derivatized

Not Available

Spectra

LC-MS/MS

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911101102-d7c5b2f21ab6de6c61a5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0940200000-818ed4496f38cd7d6a74	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1910001000-c714a78ef8b78dd3a10a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0lgi-2911030303-9132d7ddb990defb4306	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-2910010000-1700c7e9cc7f78c834b5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-20950b9a12bc4a9a836c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000000009-56cca6688c9090e29005	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-4300302519-211fcbdbb4f59509f71d	2021-09-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fbi-3104501935-4b4766c6fe1dcd4c0218	2021-09-08	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/Pathwhiz	KEGG
Fatty acid Metabolism
Fatty Acid Elongation In Mitochondria
Long-chain-3-hydroxyacyl-coa dehydrogenase deficiency (LCHAD)		Not Available
Ethylmalonic Encephalopathy		Not Available
Glutaric Aciduria Type I		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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023267

KNApSAcK ID

Not Available

Chemspider ID

4444334

KEGG Compound ID

C05275

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280768

PDB ID

Not Available

ChEBI ID

10723

Food Biomarker Ontology

Not Available

VMH ID

DC2COA

MarkerDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hunt MC, Solaas K, Kase BF, Alexson SE: Characterization of an acyl-coA thioesterase that functions as a major regulator of peroxisomal lipid metabolism. J Biol Chem. 2002 Jan 11;277(2):1128-38. Epub 2001 Oct 22. [PubMed:11673457 ]

Only showing the first 10 proteins. There are 114 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

Enzyme Details

2. 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

Enzyme Details

3. 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

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Reactions

Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Reactions

Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Reactions

Decanoyl-CoA (n-C10:0CoA) + FAD → (2E)-Decenoyl-CoA + FADH	details

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 114 proteins in total.

Show all enzymes and transporters

Showing metabocard for (2E)-Decenoyl-CoA (HMDB0003948)

MOL for HMDB0003948 ((2E)-Decenoyl-CoA)

3D MOL for HMDB0003948 ((2E)-Decenoyl-CoA)

3D SDF for HMDB0003948 ((2E)-Decenoyl-CoA)

3D-SDF for HMDB0003948 ((2E)-Decenoyl-CoA)

PDB for HMDB0003948 ((2E)-Decenoyl-CoA)

3D PDB for HMDB0003948 ((2E)-Decenoyl-CoA)

SMILES for HMDB0003948 ((2E)-Decenoyl-CoA)

INCHI for HMDB0003948 ((2E)-Decenoyl-CoA)

Structure for HMDB0003948 ((2E)-Decenoyl-CoA)

3D Structure for HMDB0003948 ((2E)-Decenoyl-CoA)

Collision Cross Sections

Retention Indices

Underivatized

Derivatized

LC-MS/MS

Enzymes

Reactions

Reactions

Reactions

Transporters