ContaminantDB: Gibberellin A59

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:51:12 UTC

Update Date

2016-11-09 01:18:48 UTC

Accession Number

CHEM028999

Identification

Common Name

Gibberellin A59

Class

Small Molecule

Description

Constituent of Canavalia gladiata (sword bean). Gibberellin A59 is found in pulses.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA59	HMDB
5-Hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9,11-dicarboxylate	Generator

Chemical Formula

C₁₉H₂₀O₇

Average Molecular Mass

360.358 g/mol

Monoisotopic Mass

360.121 g/mol

CAS Registry Number

78333-20-7

IUPAC Name

5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9,11-dicarboxylic acid

Traditional Name

5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9,11-dicarboxylic acid

SMILES

OC(=O)C1C2C3(CC=CC2(C(O)=O)C(=O)O3)C2CCC3(O)CC12CC3=C

InChI Identifier

InChI=1S/C19H20O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h2,4,10-12,25H,1,3,5-8H2,(H,20,21)(H,22,23)

InChI Key

OCSSJFLGODGXOU-UHFFFAOYSA-N

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

Not Available

Substituents

Not Available

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	2.2 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.46	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.93 m³·mol⁻¹	ChemAxon
Polarizability	34.72 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-6209000000-139eda544e3f07278693	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-01ti-9110670000-4dd2b5c1580ac9aab01e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0029000000-5ef385aace879999fe29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mp-0259000000-73fe946616e930c1d58d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-2391000000-e88fee243a49f6686b01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0049000000-7ec8330bf68dbc6e9281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0095000000-4d89d1da98b2afda63e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01b9-1192000000-ca5c4c21dc7ccaa01484	Spectrum