EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:74013 - (9Z,12Z)-3-oxolinoleoyl-CoA(4−)

ChEBI IDCHEBI:74013
ChEBI Name(9Z,12Z)-3-oxolinoleoyl-CoA(4−)
Stars
ASCII Name(9Z,12Z)-3-oxolinoleoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-3-oxolinoleoyl-CoA.
Last Modified1 April 2025
Submitterlaimo
DownloadsMolfile
FormulaC39H60N7O18P3S
Net Charge-4
Average Mass1039.929
Monoisotopic Mass1039.29503
SMILESCCCCC/C=C\C/C=C\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
InChIInChI=1S/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
InChIKeyXROJENOQBXZHJA-RRNJGNTNSA-J
ChEBI Ontology
Outgoing Relation(s)
(9Z,12Z)-3-oxolinoleoyl-CoA(4−) (CHEBI:74013) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
(9Z,12Z)-3-oxolinoleoyl-CoA(4−) (CHEBI:74013) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(9Z,12Z)-3-oxolinoleoyl-CoA(4−) (CHEBI:74013) is conjugate base of (9Z,12Z)-3-oxolinoleoyl-CoA (CHEBI:74090)
Incoming Relation(s)
(9Z,12Z)-3-oxolinoleoyl-CoA (CHEBI:74090) is conjugate acid of (9Z,12Z)-3-oxolinoleoyl-CoA(4−) (CHEBI:74013)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Synonyms  Source
3-keto-(9Z,12Z)-linoleoyl-CoA(4−)SUBMITTER
3-oxo-(9Z,12Z)-linoleoyl-coenzyme A(4−)SUBMITTER
3-oxo-(9Z,12Z)-octadecadienoyl-CoA(4−)SUBMITTER
3-keto-(9Z,12Z)-octadecadienoyl-CoA(4−)SUBMITTER
(9Z,12Z)-3-ketolinoleoyl-coenzyme A(4−)ChEBI
(9Z,12Z)-3-oxolinoleoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxo-(9Z,12Z)-octadecadienoyl-CoAUniProt