ContaminantDB: Gibberellin A105

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:07:25 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025076

Identification

Common Name

Gibberellin A105

Class

Small Molecule

Description

Constituent of apple seeds (Malus domestica). Gibberellin A105 is found in apple and pomes.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA105	HMDB
13-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

114596-77-9

IUPAC Name

13-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

13-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

CC12CC(O)CC3(OC1=O)C2C(C(O)=O)C12CC4CCC31C2C4=C

InChI Identifier

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

InChI Key

LFUHRHARIGPIGN-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
2-hydroxy,20-norgibberellane
Diterpene lactone
Naphthofuran
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
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	1.9 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.64	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-2.7	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	82.13 m³·mol⁻¹	ChemAxon
Polarizability	34.07 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	splash10-016r-7953000000-555e9db67063bd4b12e0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00vi-9503800000-31e61586e125521c4aa0	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	splash10-03e9-0059000000-48d6e8886924151bdd8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02ti-0493000000-d4f8af60e364f35cf0a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0920000000-c5b019e6789f6510c14f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0069000000-4e50302c8042f25d6ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n0-0094000000-ad12da47dd5da4c39b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-0490000000-fd0b9205e9ad9394ca0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-0ad6df24c34906f567e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-0589000000-369e7ea9716a32ed4ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0934000000-5f564bec549a33b47fd6	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-0019000000-42fd203b8c837a569dc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v00-0915000000-c3e47f90c4a326eecf75	Spectrum