Record Information
Version1.0
Creation date2010-04-08 22:10:50 UTC
Update date2020-09-17 15:41:20 UTC
Primary IDFDB013665
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGibberellin A37
DescriptionGibberellin A37, also known as GA37, 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. Gibberellin A37 is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number38231-54-8
Structure
Thumb
Synonyms
SynonymSource
GA37HMDB
Gibberellin a37 open lactoneHMDB
Gibberellin A37db_source
Gibberellin A37 open lactonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP1.91ALOGPS
logP1.74ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.34ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.8 m³·mol⁻¹ChemAxon
Polarizability36.41 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H26O5
IUPAC name17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
InChI IdentifierInChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)
InChI KeyQYXZQZMPZUEEML-UHFFFAOYSA-N
Isomeric SMILESCC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)COC2=O)C(=C)C5
Average Molecular Weight346.4174
Monoisotopic Molecular Weight346.178023942
Classification
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
  • Delta valerolactone
  • Delta_valerolactone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.34%; H 7.56%; O 23.09%DFC
Melting PointMp 228-230°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGibberellin A37, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0v00-2029000000-df59c1f2947be3044b86Spectrum
Predicted GC-MSGibberellin A37, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-5301900000-862e9c026d354c476cdaSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0019000000-e9474d2a996e69cd2cfdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02e9-0659000000-28482ca3567ac6b2765cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-2981000000-743164547fa7b86bea0cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0019000000-9f5f562e40bd157ffa86Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ugj-0049000000-d1f14209fddbd6ee32deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ac-1192000000-08ec8d687ec673b5d1dfSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC11859
Pubchem Compound ID14605567
Pubchem Substance IDNot Available
ChEBI ID29596
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35047
CRC / DFC (Dictionary of Food Compounds) IDJFV03-F:JFV04-G
EAFUS IDNot Available
Dr. Duke IDGIBBERELIN-A-37
BIGG IDNot Available
KNApSAcK IDC00000037
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).