16α, 17-epoxy gibberellin A12 (CHEM041861)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:43:37 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041861
Identification
Common Name16α, 17-epoxy gibberellin A12
ClassSmall Molecule
Description16α, 17-epoxy gibberellin a12 is also known as 16α, 17-epoxy ga12. 16α, 17-epoxy gibberellin a12 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16α, 17-epoxy gibberellin a12 can be found in a number of food items such as brassicas, cereals and cereal products, rosemary, and custard apple, which makes 16α, 17-epoxy gibberellin a12 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 ga12MetaCyc
Chemical FormulaC20H26O5
Average Molecular Mass346.424 g/mol
Monoisotopic Mass346.179 g/mol
CAS Registry NumberNot Available
IUPAC Name(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate
Traditional Name(1'R,2R,2'S,4'R,8'S,12'R)-4',8'-dimethylspiro[oxirane-2,13'-tetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane]-2',4'-dicarboxylate
SMILES[H][C@@]12C[C@@]3(C[C@]11CO1)C([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)C1([H])[C@]3([H])C([O-])=O
InChI IdentifierInChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12?,13-,14?,17+,18-,19-,20+/m1/s1
InChI KeyHURSLIFUDKOZCY-OSBQAZNLSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as c20-gibberellin 6-carboxylic acids. These are c20-gibberellins with a carboxyl group at the 6-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellin 6-carboxylic acids
Alternative Parents
Substituents
  • Gibberellane-6-carboxylic acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 Solubility0.02 g/LALOGPS
logP2.78ALOGPS
logP2.73ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity110.61 m³·mol⁻¹ChemAxon
Polarizability36.1 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
FooDB IDFDB030273
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 ID46173115
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available