Terminology Service for NFDI4Health
3-hydroxyisovaleryl-CoA(4-)
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http://purl.obolibrary.org/obo/CHEBI_62555
An acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3.
Term info
Label
3-hydroxyisovaleryl-CoA(4-)
Subsets
3_STAR
charge
-4
formula
C26H40N7O18P3S
has obo namespace
chebi_ontology
has related synonym
3-hydroxy-3-methylbutanoyl-CoA (4-), 3-hydroxy-3-methylbutyryl-CoA (4-), 3-hydroxy-3-methylbutyryl-CoA(4-), 3-hydroxyisovaleryl-CoA, 3-hydroxyisovaleryl coenzyme A(4-), 3-hydroxy-3-methylbutanoyl-CoA(4-), 3-hydroxyisovaleryl-CoA (4-)
id
CHEBI:62555
inchi
InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t14-,18-,19-,20+,24-/m1/s1
inchikey
PEVZKILCBDEOBT-CITAKDKDSA-J
mass
863.61800
monoisotopicmass
863.13853
smiles
CC(C)(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
Term relations
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