gibberellin A29-catabolite (CHEM042234)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:55:29 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042234
Identification
Common Namegibberellin A29-catabolite
ClassSmall Molecule
DescriptionGibberellin a29-catabolite is a member of the class of compounds known as c19-gibberellin 6-carboxylic acids. C19-gibberellin 6-carboxylic acids are c19-gibberellins with a carboxyl group at the 6-position. Gibberellin a29-catabolite is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a29-catabolite can be found in a number of food items such as mentha (mint), kiwi, lemon verbena, and persimmon, which makes gibberellin a29-catabolite a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H22O6
Average Molecular Mass346.379 g/mol
Monoisotopic Mass346.142 g/mol
CAS Registry NumberNot Available
IUPAC Name12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid
Traditional Name12-hydroxy-4-methyl-13-methylidene-6-oxotetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadec-7-ene-2,4-dicarboxylic acid
SMILESCC1(CC(=O)C=C2C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O
InChI IdentifierInChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)
InChI KeyCFYSKMXAQIWPNE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC19-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • 20-norgibberellane-6-carboxylic acid
  • Cyclohexenone
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility1.73 g/LALOGPS
logP0.94ALOGPS
logP0.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.52 m³·mol⁻¹ChemAxon
Polarizability35.04 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-004i-0029000000-fad51e50081a3d4ffe62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01si-0079000000-01f5ee8f5fcd6d82bd11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-0290000000-e5675ed4e5f157d67fd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0029000000-4887f609a2d65a6fbbf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgj-0089000000-c1072936f320134968c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2092000000-2377a2d17069414c062fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-d546395632f87177ff07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0059000000-7d7567dc2255024b9a8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-0279000000-49367933d8bed2c7988aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f8a-0069000000-1559d406a1ea71e94c64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0093000000-970b5b3b714637adc842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-1092000000-86ea502e2bac1d7d4d2dSpectrum
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 IDNot Available
FooDB IDFDB030869
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 ID74427796
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available