Terminology Service for NFDI4Health
3-hydroxyicosanoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_71455
A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyicosanoyl-CoA.
Term info
Label
3-hydroxyicosanoyl-CoA(4-)
Synonyms
- 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxyicosanoyl)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-hydroxyicosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
[
IUPAC
]
charge
-4
formula
C41H70N7O18P3S
has obo namespace
chebi_ontology
has related synonym
3-hydroxyicosanoyl-CoA, 3-hydroxyicosanoyl-coenzyme A(4-), 3-hydroxyeicosanoyl-coenzyme A(4-), 3-hydroxyeicosanoyl-CoA(4-)
id
CHEBI:71455
inchi
InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29?,30-,34-,35-,36+,40-/m1/s1
inchikey
KNSVYMFEJLUJST-MJMSVFGZSA-J
mass
1074.01700
monoisotopicmass
1073.37328
smiles
CCCCCCCCCCCCCCCCCC(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