ContaminantDB: Gibberellin A13

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:50:46 UTC

Update Date

2016-11-09 01:18:48 UTC

Accession Number

CHEM028989

Identification

Common Name

Gibberellin A13

Class

Small Molecule

Description

Gibberellin a13 is a member of the class of compounds known as c20-gibberellin 20-carboxylic acids. C20-gibberellin 20-carboxylic acids are c20-gibberellins with a carboxyl group at the 20-position. Gibberellin a13 is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a13 can be found in a number of food items such as japanese pumpkin, catjang pea, boysenberry, and carob, which makes gibberellin a13 a potential biomarker for the consumption of these food products.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Mass

378.416 g/mol

Monoisotopic Mass

378.168 g/mol

CAS Registry Number

2922-24-9

IUPAC Name

5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

Traditional Name

5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4,8-tricarboxylic acid

SMILES

CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C(O)=O)C(=C)C4)C(O)=O

InChI Identifier

InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)

InChI Key

UYRCHWLYXIQJKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c20-gibberellin 20-carboxylic acids. These are c20-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

C20-gibberellin 20-carboxylic acids

Alternative Parents

Substituents

Gibberellane-20-carboxylic acid
Gibberellane-6-carboxylic acid
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.28 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.55	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.24 m³·mol⁻¹	ChemAxon
Polarizability	38.1 Å³	ChemAxon
Number of Rings	4	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	splash10-0403-0009000000-99dda88ab0ec2a227e3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-0129000000-c3aebba42c74021930df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0396000000-7ce2c83d23fd18ed8e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0019000000-785f4cee2d77b660edc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00li-0049000000-a22e020c600dba187780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1094000000-f66c8de991c26e58dc82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-99724dfafe1064c1e28e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0094000000-cc1a7a6db57e0eec2efb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004m-9723000000-51e0cf2e1e4d7baf37cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0009000000-2a961e2293b4d7e60fbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0079000000-bb3fbb1efc3d55f4c392	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gw0-1791000000-bfb7403713e601a56b5e	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

HMDB0303455

FooDB ID

FDB013661

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

24808174

ChEBI ID

Not Available

PubChem Compound ID

12310176

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

Gibberellin A13 (CHEM028989)

Structure for CHEM028989: Gibberellin A13