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CHEBI:76469 - (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76469
ChEBI Name(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4−)
Stars
ASCII Name(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)
DefinitionA 2,3-trans-enoyl CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3.
Last Modified11 December 2013
Submitterlaimo
DownloadsMolfile
FormulaC49H74N7O17P3S
Net Charge-4
Average Mass1158.152
Monoisotopic Mass1157.40967
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC/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/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1
InChIKeyALJKNJFIRAHTKQ-SXPOZTQLSA-J
ChEBI Ontology
Outgoing Relation(s)
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4−) (CHEBI:76469) is a 2,3-trans-enoyl CoA(4−) (CHEBI:58856)
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4−) (CHEBI:76469) is conjugate base of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA (CHEBI:76653)
Incoming Relation(s)
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA (CHEBI:76653) is conjugate acid of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4−) (CHEBI:76469)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
2trans,13cis,16cis,19cis,22cis,25cis-octacosahexaenoyl-CoA(4−)SUBMITTER
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoAUniProt