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CHEBI:76515 - (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76515
ChEBI Name(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified10 March 2014
Submitterlaimo
DownloadsMolfile
FormulaC57H90N7O17P3S
Net Charge-4
Average Mass1270.368
Monoisotopic Mass1269.53487
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=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/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
InChIKeyYLCNUSFRBOPINH-JSNRCNKJSA-J
ChEBI Ontology
Outgoing Relation(s)
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−) (CHEBI:76515) is a polyunsaturated fatty acyl-CoA(4−) (CHEBI:77330)
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−) (CHEBI:76515) is conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA (CHEBI:76688)
Incoming Relation(s)
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA (CHEBI:76688) is conjugate acid of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−) (CHEBI:76515)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
C36:6(ω-3)-CoA(4−)SUBMITTER
UniProt Name  Source
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoAUniProt