ContaminantDB: Gibberellin A93

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:15:55 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025249

Identification

Common Name

Gibberellin A93

Class

Small Molecule

Description

Constituent of Triticum aestivum (wheat). Gibberellin A93 is found in wheat, cereals and cereal products, and common wheat.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA93	HMDB
5,15-Dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylate	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Mass

362.374 g/mol

Monoisotopic Mass

362.137 g/mol

CAS Registry Number

188895-39-8

IUPAC Name

5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

Traditional Name

5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1⁵,⁸.0¹,¹⁰.0²,⁸.0¹²,¹⁴]octadecane-9-carboxylic acid

SMILES

CC12C3OC3C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22)

InChI Key

GHWOQFZWXKNOMS-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	10.2 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-0.28	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.51 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	6	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	splash10-004m-9338000000-bbd8cc3bdb47ede36eee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-01dl-4200390000-1d7a8b1aa1367aa8a396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0019000000-8df9d3ada0bd7ba3ab3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0339000000-800cc34be01dd9e2ffd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-2693000000-8399ff2ecb67f3610d29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-305ed574beefe5aa4a99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02td-0039000000-81054edade2fee1ccb3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-3492000000-b5133a091614fef8c912	Spectrum