Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:39:59 UTC
Update Date2024-04-30 19:41:41 UTC
Metabolite IDMMDBc0029748
Metabolite Identification
Common Name(2E)-Decenoyl-CoA
Description(2E)-Decenoyl-CoAis a beta-oxidation intermediate derivative of palmitoyl-CoA and the substrate of the enzyme long chain-fatty acyl-CoA Ligase. This enzyme catalyzes the esterification, concomitant with transport, of exogenous long-chain fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids. This compound is also a substrate for 3-ketoacyl-CoA thiolase. This enzyme catalyzes the final step of fatty acid oxidation in which acetyl-CoA is released and the CoA ester of a fatty acid two carbons shorter is formed.
Structure
Synonyms
ValueSource
(e)-S-2-DecenoateHMDB
(e)-S-2-Decenoate CoAHMDB
(e)-S-2-Decenoate coenzyme AHMDB
(e)-S-2-Decenoic acidHMDB
2-trans-Decenoyl-CoAHMDB
2-trans-Decenoyl-coenzyme AHMDB
S-(2E)-2-DecenoateHMDB
S-(2E)-2-Decenoate CoAHMDB
S-(2E)-2-Decenoate coenzyme AHMDB
S-(2E)-2-Decenoic acidHMDB
trans-2-Decenoylcoenzyme AHMDB
trans-D2,3-Decenoyl-CoAHMDB
trans-D2,3-Decenoyl-coenzyme AHMDB
trans-Dec-2-enoyl-CoAHMDB
trans-Dec-2-enoyl-coenzyme AHMDB
Molecular FormulaC31H52N7O17P3S
Average Mass919.768
Monoisotopic Mass919.235323499
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 Number10018-95-8
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 KeyMGNBGCRQQFMNBM-VHTAIFHGSA-N