ContaminantDB: Gibberellin A101

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:58:55 UTC

Update Date

2016-11-09 01:21:08 UTC

Accession Number

CHEM034519

Identification

Common Name

Gibberellin A101

Class

Small Molecule

Description

Constituent of seeds of Helianthus annuus (sunflower). Gibberellin A101 is found in sunflower and fats and oils.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA101	HMDB
5,7-Dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate	Generator

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Mass

362.417 g/mol

Monoisotopic Mass

362.173 g/mol

CAS Registry Number

Not Available

IUPAC Name

5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

Traditional Name

5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylic acid

SMILES

CC12CCCC3(COC1=O)C1CCC4(O)CC1(C(O)C4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C20H26O6/c1-10-14(21)20-8-19(10,25)7-4-11(20)18-6-3-5-17(2,16(24)26-9-18)13(18)12(20)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)

InChI Key

TVHWJBUVLOSPPI-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	1.87 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.74	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.17 m³·mol⁻¹	ChemAxon
Polarizability	37.08 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	splash10-0a4l-2009000000-12df7a92b87c31c19db1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0473-5100590000-ee7f7aa6b7e7883ef74e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0019000000-f7b9fab9d163665fd039	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0239000000-182d16250844cf031575	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f72-3496000000-1add1a682da1080ad072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-9d5379e4cee475f6cb42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0295-0039000000-0999cf956ecc1564ae19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldr-3956000000-1aaee523d3d4e257262b	Spectrum