Record Information
Version1.0
Creation date2010-04-08 22:12:57 UTC
Update date2019-11-26 03:14:29 UTC
Primary IDFDB017222
Secondary Accession Numbers
  • FDB017223
Chemical Information
FooDB NameGibberellin A121
DescriptionGibberellin A121, also known as GA121, 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 A121 is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number357401-43-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.25 g/LALOGPS
logP1.39ALOGPS
logP1.28ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity85.12 m³·mol⁻¹ChemAxon
Polarizability34.11 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H22O5
IUPAC name4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid
InChI IdentifierInChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22)
InChI KeyRAXXBLUAHMNNDW-UHFFFAOYSA-N
Isomeric SMILESCC12CC=CC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O
Average Molecular Weight330.375
Monoisotopic Molecular Weight330.146723814
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
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Cyclic alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGibberellin A121, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-6496000000-455d551a7bf28ad343dfSpectrum
Predicted GC-MSGibberellin A121, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0avl-8327900000-640419a41163d71763e3Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0059000000-67cf12b18e3d0dd01a032016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02aa-0493000000-4d9ddadff975a863fb922016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015a-2690000000-b1ecf1dc290fc6efb6dc2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0069000000-7ef4c604950fbc19eb1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n0-0094000000-fab69a76205e8cab1a4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000g-2390000000-4ca0a1530bdcc64e35c22016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJFT89-Z:KWO05-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00007866
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
PeachExpected but not quantifiedNot AvailableKNAPSACK
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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.