Terminology Service for NFDI4Health
stearoyl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_57394
An acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of stearoyl-CoA.
Term info
Label
stearoyl-CoA(4-)
Synonyms
- 3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)
Subsets
3_STAR
IUPAC NAME
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)
[
IUPAC
]
charge
-4
formula
C39H66N7O17P3S
has obo namespace
chebi_ontology
has related synonym
stearoyl-CoA tetraanion, stearoyl-coenzyme A tetraanion, octadecanoyl-CoA, stearoyl-coenzyme A(4-)
id
CHEBI:57394
inchi
InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1
inchikey
SIARJEKBADXQJG-LFZQUHGESA-J
mass
1029.96400
monoisotopicmass
1029.34707
smiles
CCCCCCCCCCCCCCCCCC(=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