2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate (CHEM041923)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:45:10 UTC
Update Date2016-11-09 01:22:34 UTC
Accession NumberCHEM041923
Identification
Common Name2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-[(1-Carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylic acidGenerator
2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acidGenerator
Chemical FormulaC14H13O9
Average Molecular Mass325.251 g/mol
Monoisotopic Mass325.058 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate
Traditional Name5-[(1-carboxylatoeth-1-en-1-yl)oxy]-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-2-ene-1-carboxylate
SMILESOC1C(CC=C(C1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O
InChI IdentifierInChI=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
InChI KeyJKJGLRGLOMRXFN-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic 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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.08 g/LALOGPS
logP0.44ALOGPS
logP-0.54ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area166.92 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.54 m³·mol⁻¹ChemAxon
Polarizability28.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304086
FooDB IDFDB030361
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available