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CHEBI:76471 - (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76471
ChEBI Name(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)
Stars
ASCII Name(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified11 December 2013
Submitterlaimo
DownloadsMolfile
FormulaC51H78N7O17P3S
Net Charge-4
Average Mass1186.206
Monoisotopic Mass1185.44097
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC/C=C/C(=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/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1
InChIKeyLMOWYHIJZNHOAB-MYOGIKSTSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−) (CHEBI:76471) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−) (CHEBI:76471) is conjugate base of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA (CHEBI:76656)
Incoming Relation(s)
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA (CHEBI:76656) is conjugate acid of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−) (CHEBI:76471)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z,27Z)-triaconta-2,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2trans,15cis,18cis,21cis,24cis,27cis-triacontahexaenoyl-CoA(4−)SUBMITTER
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoAUniProt