Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:06:29 UTC
Update Date2024-04-30 20:37:06 UTC
Metabolite IDMMDBc0048667
Metabolite Identification
Common NameAlpha-Linolenoyl-CoA
Descriptionalpha-linolenoyl-CoA(4-), also known as (omega-3)-linolenoyl-CoA(4-) or a-linolenoyl-coenzyme A(4-), belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on alpha-linolenoyl-CoA(4-).
Structure
Synonyms
ValueSource
(9Z,12Z,15Z)-Octadecatrienoyl-CoAChEBI
(9Z,12Z,15Z)-Octadecatrienoyl-CoA(4-)ChEBI
(9Z,12Z,15Z)-Octadecatrienoyl-coenzyme A(4-)ChEBI
(Omega-3)-linolenoyl-CoA(4-)ChEBI
9cis,12cis,15cis-Octadecatrienoyl-CoA(4-)ChEBI
alpha-Linolenoyl-coenzyme A(4-)ChEBI
a-Linolenoyl-coenzyme A(4-)Generator
Α-linolenoyl-coenzyme A(4-)Generator
a-Linolenoyl-CoA(4-)Generator
Α-linolenoyl-CoA(4-)Generator
Molecular FormulaC39H60N7O17P3S
Average Mass1023.92
Monoisotopic Mass1023.300119988
IUPAC Name(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate
Traditional Name(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
InChI KeyOMKFKBGZHNJNEX-PQBHNYBOSA-J