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CHEBI:76513 - (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76513
ChEBI Name(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-)
DefinitionAn (R)-3-hydroxyacyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified21 March 2017
Submitterlaimo
DownloadsMolfile
FormulaC57H90N7O18P3S
Net Charge-4
Average Mass1286.367
Monoisotopic Mass1285.52978
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC[C@@H](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/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1
InChIKeyXWQWNHYCZCOINL-XGXBGGTPSA-J
ChEBI Ontology
Outgoing Relation(s)
(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−) (CHEBI:76513) is a (R)-3-hydroxyacyl-CoA(4−) (CHEBI:57319)
(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−) (CHEBI:76513) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−) (CHEBI:76513) is conjugate base of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA (CHEBI:76686)
Incoming Relation(s)
(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA (CHEBI:76686) is conjugate acid of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4−) (CHEBI:76513)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriaconta-18,21,24,27,30,33-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
D-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−)SUBMITTER
(R)-3-OH-C36:6(ω-3)-CoA(4−)SUBMITTER
(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4−)ChEBI
(R)-3-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-coenzyme A(4−)ChEBI
(3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3R)-hydroxy-(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoAUniProt