Terminology Service for NFDI4Health
2-hydroxystearoyl-CoA
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http://purl.obolibrary.org/obo/CHEBI_74138
A hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxystearic acid.
Term info
Label
2-hydroxystearoyl-CoA
Synonyms
- 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Subsets
3_STAR
IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
[
IUPAC
]
charge
0
formula
C39H70N7O18P3S
has obo namespace
chebi_ontology
has related synonym
2-hydroxyoctadecanoyl-coenzyme A, 2-hydroxystearoyl-coenzyme A, 2-hydroxy-C18:0-CoA, 2-hydroxyoctadecanoyl-CoA
id
CHEBI:74138
inchi
InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,31-,32-,33+,37-/m1/s1
inchikey
OJQMIXCIJFLULT-WRPLWBMRSA-N
mass
1049.99500
monoisotopicmass
1049.37109
smiles
CCCCCCCCCCCCCCCCC(O)C(=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