benzoylsuccinyl-CoA (PAMDB120020)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120020
Identification
Name: benzoylsuccinyl-CoA
Description:An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-benzoylsuccinoyl-CoA
  • 2-benzoylsuccinoyl-coenzyme A
  • 2-Benzoylsuccinyl-CoA
  • 2-benzoylsuccinyl-coenzyme A
  • Benzoylsuccinyl-CoA
Chemical Formula: C32H39N7O20P3S
Average Molecular Weight: 966.676
Monoisotopic Molecular Weight: 971.1575
InChI Key: SGNPJINSCKFITG-UHFFFAOYSA-I
InChI:InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5
CAS number: Not Available
IUPAC Name:3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[2-(carboxymethyl)-3-oxo-3-phenylpropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Traditional IUPAC Name: Not Available
SMILES:CC(COP(OP(=O)([O-])OCC1(C(OP([O-])(=O)[O-])C(C(O1)N2(C3(N=CN=C(N)C(N=C2)=3)))O))([O-])=O)(C)C(O)C(NCCC(=O)NCCSC(=O)C(C(=O)C4(=CC=CC=C4))CC(=O)[O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent 3-oxo-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
  • Beta amino acid or derivatives
  • Butyrophenone
  • Glycosyl compound
  • N-glycosyl compound
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Imidazopyrimidine
  • Phenylketone
  • Purine
  • Aryl alkyl ketone
  • Aryl ketone
  • Gamma-keto acid
  • Benzoyl
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Thia fatty acid
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Monocyclic benzene moiety
  • Pyrimidine
  • 1,3-dicarbonyl compound
  • Alkyl phosphate
  • Benzenoid
  • Phosphoric acid ester
  • Keto acid
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (BENZOYLSUCCINYL-COA)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight966.674 g/molPubChem
XLogP3-AA-4.3 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count25 PubChem
Rotatable Bond Count23 PubChem
Exact Mass966.118 g/molPubChem
Monoisotopic Mass966.118 g/molPubChem
Topological Polar Surface Area457 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-5 PubChem
Complexity1740 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count6 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
2-carboxymethyl-3-hydroxyphenylpropanoyl-CoA + Acceptor → benzoylsuccinyl-CoA + Donor-H2
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Leutwein C, Heider J (1999)Anaerobic toluene-catabolic pathway in denitrifying Thauera aromatica: activation and beta-oxidation of the first intermediate, (R)-(+)-benzylsuccinate. Microbiology (Reading, England) 145 ( Pt 11), Pubmed: 10589736
    • Leutwein C, Heider J (2001)Succinyl-CoA:(R)-benzylsuccinate CoA-transferase: an enzyme of the anaerobic toluene catabolic pathway in denitrifying bacteria. Journal of bacteriology 183, Pubmed: 11418570
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM25203038
    CHEBI28882
    LIGAND-CPDC09820