Terminology Service for NFDI4Health
JSON

4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_57364

An acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.

Term info

Label

4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-)

Subsets

3_STAR

charge

-5

formula

C32H39N7O20P3S

has obo namespace

chebi_ontology

has related synonym

OSB-CoA(5-), 2-succinylbenzoyl-CoA, 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA(5-)

id

CHEBI:57364

inchi

InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1

inchikey

KVAQAPQXOXTRAE-HSJNEKGZSA-I

mass

966.676

monoisotopicmass

966.12109

smiles

[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O