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CHEBI:71408 - 3-hydroxyoctadecanoyl-CoA(4−)

ChEBI IDCHEBI:71408
ChEBI Name3-hydroxyoctadecanoyl-CoA(4−)
Stars
ASCII Name3-hydroxyoctadecanoyl-CoA(4-)
DefinitionA 3-hydroxy fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3.
Last Modified24 November 2021
SubmitterEugeni Belda
DownloadsMolfile
FormulaC39H66N7O18P3S
Net Charge-4
Average Mass1045.977
Monoisotopic Mass1045.34198
SMILESCCCCCCCCCCCCCCCC(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-/m1/s1
InChIKeyWZMAIEGYXCOYSH-FWBOWLIOSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408) is a 11,12-saturated fatty acyl-CoA(4−) (CHEBI:84948)
3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408) is conjugate base of 3-hydroxyoctadecanoyl-CoA (CHEBI:50583)
Incoming Relation(s)
(R)-3-hydroxystearoyl-CoA(4−) (CHEBI:76374) is a 3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408)
3-hydroxyoctadecanoyl-CoA (CHEBI:50583) is conjugate acid of 3-hydroxyoctadecanoyl-CoA(4−) (CHEBI:71408)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonyms  Source
3-hydroxystearoyl-CoA(4−)SUBMITTER
3-hydroxystearoyl-coenzyme A(4−)ChEBI
3-hydroxyoctadecanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-hydroxyoctadecanoyl-CoAUniProt