gibberellin A12-aldehyde (CHEM042232)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:55:26 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042232
Identification
Common Namegibberellin A12-aldehyde
ClassSmall Molecule
DescriptionConjugate base of gibberellin A12 aldehyde.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylateChEBI
Gibberellin a12 aldehydeChEBI
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylateGenerator
(1a,4Aalpha,4bbeta,10b)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acidGenerator
(1alpha,4Aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acidGenerator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylateGenerator
(1Α,4aalpha,4bbeta,10β)-10-formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acidGenerator
Chemical FormulaC20H27O3
Average Molecular Mass315.434 g/mol
Monoisotopic Mass315.197 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-4-carboxylate
Traditional Namegibberellin A12 aldehyde(1-)
SMILES[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@]1(C)CCC[C@@](C)(C([O-])=O)[C@@]1([H])[C@]3([H])C=O
InChI IdentifierInChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1
InChI KeyZCTUNYRXJKLWPY-LLCOKINKSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as c20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellins
Alternative Parents
Substituents
  • Gibberellane diterpenoid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Organic anion
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.0021 g/LALOGPS
logP2.82ALOGPS
logP3.43ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity98.91 m³·mol⁻¹ChemAxon
Polarizability34.94 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, Negativesplash10-01b9-0098000000-9b2da97cce50b41f10c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0091000000-0d642d7bfb7835389959Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1090000000-1b0de8ad5c7e7de4f3f7Spectrum
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 IDHMDB0304358
FooDB IDFDB030867
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26330784
ChEBI ID57432
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available