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CHEBI:87561 - (3S)-3-hydroxyoctadecanoyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:87561
ChEBI Name(3S)-3-hydroxyoctadecanoyl-CoA(4−)
Stars
ASCII Name(3S)-3-hydroxyoctadecanoyl-CoA(4-)
DefinitionA 3-hydroxy fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxyoctadecanoyl-CoA; major species at pH 7.3.
Last Modified3 September 2015
Submitterlaimo
DownloadsMolfile
FormulaC39H66N7O18P3S
Net Charge-4
Average Mass1045.977
Monoisotopic Mass1045.34198
SMILESCCCCCCCCCCCCCCC[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/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/t27-,28+,32+,33+,34-,38+/m0/s1
InChIKeyWZMAIEGYXCOYSH-SFKGBVSGSA-J
ChEBI Ontology
Outgoing Relation(s)
(3S)-3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:87561) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
(3S)-3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:87561) is a long-chain fatty acyl-CoA(4−) (CHEBI:83139)
(3S)-3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:87561) is conjugate base of (S)-3-hydroxyoctadecanoyl-CoA (CHEBI:50577)
Incoming Relation(s)
(S)-3-hydroxyoctadecanoyl-CoA (CHEBI:50577) is conjugate acid of (3S)-3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:87561)
Synonyms  Source
(3S)-3-hydroxyoctadecanoyl-coenzyme A(4−)ChEBI
(3S)-3-hydroxystearoyl-CoA(4−)SUBMITTER
(3S)-3-hydroxystearoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
(3S)-hydroxyoctadecanoyl-CoAUniProt