Terminology Service for NFDI4Health
JSON

3-hydroxyoctadecanoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_50583

A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctadecanoic acid.

Term info

Label

3-hydroxyoctadecanoyl-CoA

Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
database cross reference
Subsets

3_STAR

IUPAC NAME
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-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

3-hydroxystearoyl-coenzyme A, 3-Hydroxyoctadecanoyl-coenzyme A, beta-Hydroxystearoyl-CoA, beta-Hydroxystearyl-coa, 3-Hydroxystearoyl-CoA

id

CHEBI:50583

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)/t27?,28-,32-,33-,34+,38-/m1/s1

inchikey

WZMAIEGYXCOYSH-FWBOWLIOSA-N

mass

1049.99676

monoisotopicmass

1049.37109

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