ContaminantDB: Gibberellin A108

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:00 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025089

Identification

Common Name

Gibberellin A108

Class

Small Molecule

Description

Gibberellin A108 is found in apple. Gibberellin A108 is a constituent of apple seeds (Malus domestica)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA108	HMDB
3-Hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylate	Generator

Chemical Formula

C₁₉H₂₂O₅

Average Molecular Mass

330.375 g/mol

Monoisotopic Mass

330.147 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁷.0²,⁸]heptadecane-9-carboxylic acid

SMILES

CC12CCCC3(OC1=O)C2C(C(O)=O)C12CC4CC(O)C31C2C4=C

InChI Identifier

InChI=1S/C19H22O5/c1-8-9-6-10(20)19-12(8)17(19,7-9)11(14(21)22)13-16(2)4-3-5-18(13,19)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22)

InChI Key

APBPHWLOGNJBLH-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

Substituents

20-norgibberellane-6-carboxylic acid
Diterpene lactone
Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

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	1.66 g/L	ALOGPS
logP	1.3	ALOGPS
logP	0.87	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.02 m³·mol⁻¹	ChemAxon
Polarizability	33.85 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	splash10-003f-6942000000-24a70f58bc24282fffd7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00tf-9313600000-a8c06dd14fe26c12fc1a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0059000000-790c5880bd3503f71b14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03y0-0594000000-c8e659ac1cd2c64e4f84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02cr-0920000000-4bb7402696a3e65dbdb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0069000000-e969d62a9bcd61651a3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n0-0094000000-c3383e40017eb4b2666b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uem-1890000000-4bac6e413accd9025fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-7bcd604ea5b6d1abec26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0946000000-a0248271ae8d0c8917bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-0926000000-56e7aaab3c2186880a3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-03756f3a12ccb920c889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0029000000-f9d0665c6ad6beb0b805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0419000000-fe50cd592fd3beea4ab2	Spectrum