Terminology Service for NFDI4Health
isovaleryl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_57345
An acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions.
Term info
Label
isovaleryl-CoA(4-)
Synonyms
- 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbutanoyl)sulfanyl]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-[(3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
[
IUPAC
]
charge
-4
formula
C26H40N7O17P3S
has obo namespace
chebi_ontology
has related synonym
isovaleryl-coenzyme A(4-), isopentanoyl-CoA(4-), 3-methylbutanoyl-CoA(4-), isopentanoyl-coenzyme A(4-), 3-methylbutanoyl-CoA, isovaleryl-CoA tetraanion
id
CHEBI:57345
inchi
InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t15-,19-,20-,21+,25-/m1/s1
inchikey
UYVZIWWBJMYRCD-ZMHDXICWSA-J
mass
847.61900
monoisotopicmass
847.14362
smiles
CC(C)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