Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110090
Identification
Name: 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
Description:Not Available
Structure
Thumb
Synonyms:
  • SEPHCHC
  • 5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate
Chemical Formula: C14H13O9
Average Molecular Weight: 328.0794321125
Monoisotopic Molecular Weight: 328.0794321125
InChI Key: JKJGLRGLOMRXFN-MVWJERBFSA-K
InChI: InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t9-,11+,12+/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C=C(C(=O)[O-])OC1(CC=C(C(=O)CCC(=O)[O-])C(C(O)1)C(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Carboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct Parent Tricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Gamma-keto acid
  • Beta-hydroxy acid
  • Hydroxy acid
  • Keto acid
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors
  • a small molecule (CPD-9924)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass325.2467ChemAxon
logP-4.2085ChemAxon
H-bond acceptors9ChemAxon
H-bond donors1ChemAxon
Rotatable bonds8ChemAxon
PSA166.9200ChemAxon
RO5 violations0ChemAxon
RO3 violations4ChemAxon
Refractivity68.2853ChemAxon
Atoms36ChemAxon
Rings1ChemAxon
Heavy atoms23ChemAxon
Hydrogen atoms13ChemAxon
Heteroatoms9ChemAxon
N/O atoms9ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers3ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers3ChemAxon
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-9924