(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate (CHEM041716)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:40:13 UTC
Update Date2016-11-09 01:22:31 UTC
Accession NumberCHEM041716
Identification
Common Name(1R,6R)-6-hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylateChEBI
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylateChEBI
SHCHCChEBI
(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylic acidGenerator
(1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylic acidGenerator
2-(3-CARBOXYPROPIONYL)-6-hydroxy-cyclohexa-2,4-diene carboxylateGenerator
2-(3-CARBOXYPROPIONYL)-6-hydroxy-cyclohexa-2,4-diene carboxylIC ACIDChEBI
2-Succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acidMeSH
Chemical FormulaC11H12O6
Average Molecular Mass240.209 g/mol
Monoisotopic Mass240.063 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
Traditional Nameshchc
SMILES[H][C@@]1(O)C=CC=C(C(=O)CCC(O)=O)[C@@]1([H])C(O)=O
InChI IdentifierInChI=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)/t8-,10-/m1/s1
InChI KeyQJYRAJSESKVEAE-PSASIEDQSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Beta-hydroxy acid
  • Short-chain keto acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
  • 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CHEBI:39564 )
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 Solubility2.73 g/LALOGPS
logP-0.41ALOGPS
logP-0.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.88 m³·mol⁻¹ChemAxon
Polarizability22.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0490000000-37505c4f192c710ecbddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dj-1930000000-0ccde18fc3075d5de1dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-6900000000-bb7e8d68ddedc2ae3c32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-007a-0790000000-0c85a3ccb30906916a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1920000000-ecbb05382b6022769f05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054w-5900000000-64762261e0a1410c1df8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0095-0980000000-b49a6f77798946f0b1baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kor-2940000000-3a30aea0722211361a06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukj-9700000000-4e419d6f1a3b4d06cde0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00g0-0790000000-336b6842611dcb1f850bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-92eba81c88d70bc51a87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-5900000000-d2ff63b73db8fd6374c1Spectrum
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 IDDB06864
HMDB IDHMDB0303951
FooDB IDFDB030089
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4449817
ChEBI ID39564
PubChem Compound IDNot Available
Kegg Compound IDC05817
YMDB IDNot Available
ECMDB IDECMDB20002
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available