ContaminantDB: Gibberellin A123

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:01:03 UTC

Update Date

2016-11-09 01:19:06 UTC

Accession Number

CHEM030598

Identification

Common Name

Gibberellin A123

Class

Small Molecule

Description

Constituent of strawberry (Fragaria x ananassa). Gibberellin A123 is found in strawberry and fruits.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA123	HMDB
11,12-Dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylate	Generator

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Mass

364.433 g/mol

Monoisotopic Mass

364.189 g/mol

CAS Registry Number

171204-47-0

IUPAC Name

11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

Traditional Name

11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

SMILES

CC12CCCC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)C(O)CC23)C(O)=O

InChI Identifier

InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

InChI Key

PIKIDCPJSQIMHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c20-gibberellin 6-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 6-carboxylic acids

Alternative Parents

Not Available

Substituents

Not Available

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	1.83 g/L	ALOGPS
logP	0.96	ALOGPS
logP	1.35	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.89 m³·mol⁻¹	ChemAxon
Polarizability	38.01 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l2-1229000000-b1dea1c9306cd17182be	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-000i-3010097000-624babf72b92491de9b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0009000000-cd01bfdf73c864f398fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gi1-0029000000-1c667d753ed76acfe52b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-3696000000-22263db08715308e13e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0009000000-ac64ea212b0ce670bcaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0039000000-0a71b3db1c2cdd9c9b4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v6r-1069000000-2d634db435be0ea92478	Spectrum