16α, 17-epoxy gibberellin A9 (CHEM041862)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:43:38 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041862
Identification
Common Name16α, 17-epoxy gibberellin A9
ClassSmall Molecule
Description16α, 17-epoxy gibberellin a9 is also known as 16α, 17-epoxy ga9. 16α, 17-epoxy gibberellin a9 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16α, 17-epoxy gibberellin a9 can be found in a number of food items such as mugwort, natal plum, radish, and prickly pear, which makes 16α, 17-epoxy gibberellin a9 a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
16α, 17-epoxy ga9MetaCyc
Chemical FormulaC19H23O5
Average Molecular Mass331.389 g/mol
Monoisotopic Mass331.155 g/mol
CAS Registry NumberNot Available
IUPAC Name(2R,2'R,5'R,8'R,9'S,10'R,11'S)-11'-methyl-16'-oxo-15'-oxaspiro[oxirane-2,6'-pentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane]-9'-carboxylate
Traditional Name(2R,2'R,5'R,8'R,9'S,10'R,11'S)-11'-methyl-16'-oxo-15'-oxaspiro[oxirane-2,6'-pentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane]-9'-carboxylate
SMILES[H][C@@]12C[C@@]3(C[C@]11CO1)[C@@]([H])(CC2)C12CCC[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O
InChI IdentifierInChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1
InChI KeyPXYCXLNQKAEBRB-XAGBHBTISA-M
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
  • Diterpene lactone
  • Caprolactone
  • Oxepane
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxacycle
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.068 g/LALOGPS
logP2.43ALOGPS
logP1.94ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.34 m³·mol⁻¹ChemAxon
Polarizability34.3 ųChemAxon
Number of Rings6ChemAxon
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, Negativesplash10-0019-0098000000-8a2312d909aedee0a577Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0092000000-0080ecd8722dd7dc228cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-0090000000-874d08c8d92f5e2aff00Spectrum
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 IDFDB030275
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 ID46173298
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available