Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110091
Identification
Name: 4-(2'-carboxyphenyl)-4-oxobutyryl-CoA
Description:Not Available
Structure
Thumb
Synonyms:
  • succinylbenzoyl-CoA
  • 2-succinylbenzoyl-CoA
  • 2-(3'-carboxypropionyl)benzoyl-CoA
  • o-succinylbenzoyl-CoA
Chemical Formula: C32H39N7O20P3S
Average Molecular Weight: 971.1574671108
Monoisotopic Molecular Weight: 971.1574671108
InChI Key: KVAQAPQXOXTRAE-UHFFFAOYSA-I
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
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
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
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Alkyl-phenylketone
  • N-glycosyl compound
  • Glycosyl compound
  • Butyrophenone
  • Beta amino acid or derivatives
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Phenylketone
  • Benzoic acid
  • Purine
  • Benzoic acid or derivatives
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Aminopyrimidine
  • Monocyclic benzene moiety
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Fatty amide
  • Phosphoric acid ester
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Azole
  • Carbothioic s-ester
  • Carboxamide group
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Thiocarboxylic acid ester
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Amine
  • Organic oxide
  • Alcohol
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CPD-6972)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass966.6750ChemAxon
logP1.8071ChemAxon
H-bond acceptors27ChemAxon
H-bond donors5ChemAxon
Rotatable bonds27ChemAxon
PSA486.8800ChemAxon
RO5 violations2ChemAxon
RO3 violations5ChemAxon
Refractivity205.9254ChemAxon
Atoms102ChemAxon
Rings4ChemAxon
Heavy atoms63ChemAxon
Hydrogen atoms39ChemAxon
Heteroatoms31ChemAxon
N/O atoms27ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
PseudoCycCPD-6972