ContaminantDB: POTASSIUM GIBBERELLATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:26 UTC

Update Date

2026-04-05 17:35:42 UTC

Accession Number

CHEM007265

Identification

Common Name

POTASSIUM GIBBERELLATE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1,.0,.0,]heptadec-13-ene-9-carboxylic acid	Generator
Gibberellic acid, monopotassium salt	MeSH
Gibberellin a3	MeSH
Potassium gibberellate	MeSH
GA(3) gibberellin	MeSH
GA3 gibberellin	MeSH
Gibberellic acid, monosodium salt	MeSH
Gibberellic acid, (1alpha,2beta,4aalpha,4bbeta,6alpha,10beta)-isomer	MeSH
Gibberellic acid, monoammonium salt	MeSH
Gibberellic acid	MeSH
Gibberellic acid, potassium salt	MeSH

Chemical Formula

C₁₉H₂₁KO₆

Average Molecular Mass

384.469 g/mol

Monoisotopic Mass

384.098 g/mol

CAS Registry Number

125-67-7

IUPAC Name

potassium (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylate

Traditional Name

potassium gibberellin A3(1-)

SMILES

[K+].[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C([O-])=O)[C@]1([H])[C@]3(C)C(=O)O[C@]21C=C[C@]3([H])O

InChI Identifier

InChI=1S/C19H22O6.K/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22;/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22);/q;+1/p-1/t10-,11+,12-,13-,16-,17+,18+,19-;/m1./s1

InChI Key

BGJIAUDTIACQSC-GLDAWBHVSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

C19-gibberellin 6-carboxylic acids

Alternative Parents

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid salt
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organic alkali metal salt
Organoheterocyclic compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic potassium salt
Organic oxygen compound
Organooxygen compound
Organic salt
Organic zwitterion
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.62 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.35	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.25 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02e9-0019000000-e2307bbf415937c2ca71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-040r-0439000000-1b0130dd4e78c00bca14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0697000000-7e55460d69b0018d8edc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0029000000-9029748ec374635eee07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0069000000-53b1287aa6c25dca390f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f8a-1191000000-79f3e070f9a17f755bd1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71299661

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

POTASSIUM GIBBERELLATE (CHEM007265)

Structure for CHEM007265: POTASSIUM GIBBERELLATE