Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110089
Identification
Name: (1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate
Description:Not Available
Structure
Thumb
Synonyms:
  • SHCHC
  • (1R,6R)-2-succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate
  • 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
Chemical Formula: C11H10O6
Average Molecular Weight: 240.0633881178
Monoisotopic Molecular Weight: 240.0633881178
InChI Key: QJYRAJSESKVEAE-PSASIEDQSA-L
InChI: InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(=CC(O)C(C(=O)[O-])C(=C1)C(=O)CCC(=O)[O-])
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Keto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct Parent Gamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Beta-hydroxy acid
  • Short-chain keto acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aliphatic homomonocyclic compound
Molecular Framework Aliphatic homomonocyclic compounds
External Descriptors
  • a small molecule (SUCCINYL-OH-CYCLOHEXADIENE-COOH)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass238.1928ChemAxon
logP-2.6912ChemAxon
H-bond acceptors6ChemAxon
H-bond donors1ChemAxon
Rotatable bonds5ChemAxon
PSA117.5600ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity52.9498ChemAxon
Atoms27ChemAxon
Rings1ChemAxon
Heavy atoms17ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers2ChemAxon
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-9923