Terminology Service for NFDI4Health
3-hydroxyoctadecanoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_71408
A 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.
Term info
Label
3-hydroxyoctadecanoyl-CoA(4-)
Synonyms
- 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Subsets
3_STAR
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}
[
IUPAC
]
charge
-4
formula
C39H66N7O18P3S
has obo namespace
chebi_ontology
has related synonym
3-hydroxystearoyl-coenzyme A(4-), 3-hydroxyoctadecanoyl-coenzyme A(4-), 3-hydroxyoctadecanoyl-CoA, 3-hydroxystearoyl-CoA(4-)
id
CHEBI:71408
inchi
InChI=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
inchikey
WZMAIEGYXCOYSH-FWBOWLIOSA-J
mass
1045.96400
monoisotopicmass
1045.34198
smiles
CCCCCCCCCCCCCCCC(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]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12