ContaminantDB: Gibberellin A110

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:15:56 UTC

Update Date

2016-11-09 01:18:20 UTC

Accession Number

CHEM026833

Identification

Common Name

Gibberellin A110

Class

Small Molecule

Description

It is used in perfumery and food flavouring. Found in lavender and Ceylon cinnamon oils.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Linalyl isobutyric acid	Generator
(1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate	HMDB
1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate	HMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate	HMDB
3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate	HMDB
3,7-Dimethyl-1, 6-octadienyl isobutyrate	HMDB
3,7-Dimethyl-1,6-octadien-3-ol isobutyrate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutyrate	HMDB
3,7-Dimethyl-1,6-octadienyl isobutyrate	HMDB
FEMA 2640	HMDB
Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester	HMDB
Isobutyric acid, linalyl ester	HMDB
Isobutyric acid, linalyl ester (6ci)	HMDB
Linalol isobutyrate	HMDB
Linalool isobutyrate	HMDB
Linalool, isobutyrate	HMDB
Linalyl 2-methylpropanoate	HMDB
GA110	HMDB
6-Hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylate	Generator

Chemical Formula

C₂₀H₂₈O₅

Average Molecular Mass

348.433 g/mol

Monoisotopic Mass

348.194 g/mol

CAS Registry Number

Not Available

IUPAC Name

6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

Traditional Name

6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

SMILES

CC12CC(O)CC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

InChI Identifier

InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)

InChI Key

SFGDEUSMQMGAFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.98 g/L	ALOGPS
logP	1.96	ALOGPS
logP	2.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.67 m³·mol⁻¹	ChemAxon
Polarizability	37.01 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	splash10-0i0r-2379000000-211969b4e05a1ffda520	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-1211790000-169d08f8a1b3ceedf342	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0029000000-121779734736a002a1dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gwr-0089000000-964e73e74da5d5f9050b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-1591000000-24c0c1f7327f83b285ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0029000000-e32c05fb964f8a65e889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg1-0079000000-23e36fb6be0a623c0596	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-2093000000-91856de2536b5101de97	Spectrum