4-(2'-carboxyphenyl)-4-oxobutyryl-CoA

Chemical Formula:

C₃₂H₃₉N₇O₂₀P₃S

Molecular Weight:

966.676 Daltons

Monoisotopic Mass:

971.1574671108 Daltons

SMILES:

CC(COP([O-])(=O)OP([O-])(=O)OCC3(C(C(C(N2(C=NC1(C(=NC=NC=12)N)))O3)O)OP([O-])(=O)[O-]))(C)C(C(NCCC(NCCSC(CCC(C4(C=CC=CC(C([O-])=O)=4))=O)=O)=O)=O)O

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

InChIKey:

KVAQAPQXOXTRAE-UHFFFAOYSA-I

Synonyms

succinylbenzoyl-CoA
2-succinylbenzoyl-CoA
2-(3'-carboxypropionyl)benzoyl-CoA
o-succinylbenzoyl-CoA

Databases

MetaCyc: CPD-6972

BiGG: sbzcoa

ChEBI: 15509 57364

PubChem (CID): 25245100 129626606

KEGG: C03160

Seed: cpd02021

MetaNetX: MNXM1132