(E)-2-benzylidenesuccinyl-CoA (PAMDB120174)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120174
Identification
Name: (E)-2-benzylidenesuccinyl-CoA
Description:An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-benzylidenesuccinic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (E)-2-Benzylidenesuccinyl-CoA
  • (E)-2-benzylidenesuccinyl-coenzyme A
  • (trans)-2-benzylidenesuccinyl-CoA
  • (trans)-2-benzylidenesuccinyl-coenzyme A
  • E-Phenylitaconyl-CoA
Chemical Formula: C32H39N7O19P3S
Average Molecular Weight: 950.677
Monoisotopic Molecular Weight: 955.16254
InChI Key: CIZCKPNGZPENDV-UMUUVTGISA-I
InChI:InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b19-12-/t20-,24-,25-,26+,30-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-2-(carboxymethyl)-3-phenylprop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Traditional IUPAC Name: (3E)-3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-phenylbut-3-enoic acid
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)[O-])=CC1(C=CC=CC=1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Lipids and lipid-like molecules
Sub ClassFatty Acyls
Direct Parent Acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Cinnamic acid or derivatives
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Thia fatty acid
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Monocyclic benzene moiety
  • Imidolactam
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Benzenoid
  • Phosphoric acid ester
  • Primary aromatic amine
  • Pyrimidine
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary alcohol
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Azacycle
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary amine
  • Alcohol
  • Amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Solid
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.52 mg/mLALOGPS
logP0.28ALOGPS
logP-4.9ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.99ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 Å2ChemAxon
Rotatable Bond Count24ChemAxon
Refractivity213.25 m3·mol-1ChemAxon
Polarizability86.04 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
(E)-2-benzylidenesuccinyl-CoA + Water → 2-carboxymethyl-3-hydroxyphenylpropanoyl-CoA
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    HMDBHMDB12223
    CHEBI4731
    PUBCHEM50986140
    LIGAND-CPDC09818