ContaminantDB: Gibberellin A21

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:51:10 UTC

Update Date

2016-11-09 01:18:48 UTC

Accession Number

CHEM028998

Identification

Common Name

Gibberellin A21

Class

Small Molecule

Description

Constituent of the immature seeds of Canavalia gladiata (sword bean). Gibberellin A21 is found in pulses.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Canavalia gibberellin I	HMDB
GA21	HMDB
5-Hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9,11-dicarboxylate	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Mass

362.374 g/mol

Monoisotopic Mass

362.137 g/mol

CAS Registry Number

18450-93-6

IUPAC Name

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

Traditional Name

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

SMILES

OC(=O)C1C2C3(CCCC2(C(O)=O)C(=O)O3)C2CCC3(O)CC12CC3=C

InChI Identifier

InChI=1S/C19H22O7/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/h10-12,25H,1-8H2,(H,20,21)(H,22,23)

InChI Key

HILUWRPVFKJTAD-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	2.51 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.82	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.63	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	85.81 m³·mol⁻¹	ChemAxon
Polarizability	35.59 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	splash10-000x-8209000000-6187105b9a90c1e7b32c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-03mr-9010450000-27802c4e611d7c0c69f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0029000000-98940ffdc61f3185c808	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0249000000-465e12061dd8e07cbb05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006w-3595000000-fe47ca0bf05790d903bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ta-0049000000-bd8c6b1334b186918dde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-0094000000-563cf78e71dd4edf1531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-1292000000-906ff4ab1a32383d6c8b	Spectrum