Record Information Version
1.0 Update Date
1/22/2018 12:54:54 PM
Metabolite ID PAMDB110091
Identification Name:
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA Description: Not Available
Structure
Synonyms:
succinylbenzoyl-CoA
2-succinylbenzoyl-CoA
2-(3'-carboxypropionyl)benzoyl-CoA
o -succinylbenzoyl-CoA
Chemical Formula:
C32 H39 N7 O20 P3 S
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 Description This 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 Class Lipids and lipid-like molecules
Class
Fatty Acyls Sub Class Fatty 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
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
Links External Links:
This project is supported by
the University of Maryland ,
School of Pharmacy ,
Mass Spectrometry Center , a Waters Center of Excellence. The center is an NIH-investigator funded research and core facility that supports a wide range of cutting-edge metabolomic studies. The Center is supported through a center grant from the University of Maryland and NIH grants to its members. The PAMDB project is affiliated with
The Metabolomics Innovation Centre (TMIC) a leading metabolomics research and service center funded through Genome Alberta, Genome British Columbia and Genome Canada.
