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CHEBI:76496 - (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4−)

ChEBI IDCHEBI:76496
ChEBI Name(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4−)
Stars
ASCII Name(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-)
DefinitionAn (R)-3-hydroxyacyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA; major species at pH 7.3.
Last Modified21 March 2017
Submitterlaimo
DownloadsMolfile
FormulaC51H78N7O18P3S
Net Charge-4
Average Mass1202.205
Monoisotopic Mass1201.43588
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC[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/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1
InChIKeyLWQPMSHNJXBNDV-JAGNYNQQSA-J
ChEBI Ontology
Outgoing Relation(s)
(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4−) (CHEBI:76496) is a (R)-3-hydroxyacyl-CoA(4−) (CHEBI:57319)
(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4−) (CHEBI:76496) is conjugate base of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA (CHEBI:76679)
Incoming Relation(s)
(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA (CHEBI:76679) is conjugate acid of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4−) (CHEBI:76496)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-12,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
D-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)SUBMITTER
(R)-3-OH-C30:6(n-3)-CoA(4−)SUBMITTER
(3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-coenzyme A(4−)ChEBI
(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4−)ChEBI
(R)-3-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3R)-hydroxy-(12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoAUniProt