Terminology Service for NFDI4Health
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3-hydroxybutanoyl-CoA(4-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_78611

An acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxybutanoyl-CoA; major species at pH 7.3.

Term info

Label

3-hydroxybutanoyl-CoA(4-)

Subsets

3_STAR

charge

-4

formula

C25H38N7O18P3S

has obo namespace

chebi_ontology

has related synonym

beta-hydroxybutyryl-CoA(4-), 3-hydroxybutyryl-CoA(4-), 3-hydroxybutanoyl-CoA, beta-hydroxybutanoyl-CoA(4-)

id

CHEBI:78611

inchi

InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1

inchikey

QHHKKMYHDBRONY-RMNRSTNRSA-J

mass

849.59400

monoisotopicmass

849.12288

smiles

CC(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