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CHEBI:65131 - (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA

ChEBI IDCHEBI:65131
ChEBI Name(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA
Stars
ASCII Name(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA
DefinitionAn unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoic acid. It is a member of n-3 PUFA and a product of α-linolenoic acid metabolism.
Secondary ChEBI IDCHEBI:74580
Last Modified27 January 2016
SubmitterPhani, Steve
DownloadsMolfile
FormulaC45H68N7O18P3S
Net Charge0
Average Mass1120.059
Monoisotopic Mass1119.35544
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
InChIKeyDNHDPAXPQGYGIJ-KWFBMMABSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131) has role mouse metabolite (CHEBI:75771)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131) is a long-chain fatty acyl-CoA (CHEBI:33184)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131) is a unsaturated fatty acyl-CoA (CHEBI:51006)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131) is conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4−) (CHEBI:74304)
Incoming Relation(s)
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA(4−) (CHEBI:74304) is conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-CoA (CHEBI:65131)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms  Source
3-keto-THA-CoALIPID MAPS
1-(3-oxo-6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl)-CoALIPID MAPS
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosahexaenoyl-coenzyme AKEGG COMPOUND
(6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexa-6,9,12,15,18,21-enoyl-CoAKEGG COMPOUND
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-CoAChEBI
(6Z,9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-6,9,12,15,18,21-hexaenoyl-coenzyme AChEBI
Manual XrefsDatabases
C16376KEGG COMPOUND
LMFA07050068LIPID MAPS