ChemFOnt: Showing chemical card for Gibberellin A102 (CFc000022215)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:20 UTC

Chemfont ID

CFc000022215

Molecule Identification

Common Name

Gibberellin A102

Definition

Gibberellin A102 (GA102) belongs to the class of organic compounds known as C20-gibberellin 6-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Gibberellin A102 is found in fats and oils. Gibberellin A102 is a constituent of seeds of Helianthus annuus (sunflower).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pleoside	HMDB
GA102	HMDB
8-Formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylate	Generator

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Weight

378.4162

Monoisotopic Molecular Weight

378.167853186

IUPAC Name

8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

Traditional Name

8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

CAS Registry Number

None

SMILES

CC1(CCCC2(C=O)C3CCC4(O)CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H26O7/c1-10-14(22)20-8-19(10,27)7-4-11(20)18(9-21)6-3-5-17(2,16(25)26)13(18)12(20)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)

InChI Key

ODFFXPNOCMSXHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Methoxyphenol
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Benzoyl
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041349)

Source

Endogenous

Endogenous (HMDB: HMDB0041349)

Plant

Plant (HMDB: HMDB0041349)

Animal

Animal (HMDB: HMDB0041349)

Exogenous

Food

Food (HMDB: HMDB0041349)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0041349)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041349)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041349)

Lipid metabolism pathway (HMDB: HMDB0041349)

Cellular process

Cell signaling (HMDB: HMDB0041349)

Biochemical process

Lipid transport (HMDB: HMDB0041349)

Role

Biological role

Energy source (HMDB: HMDB0041349)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041349)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.81 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.38	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.68 m³·mol⁻¹	ChemAxon
Polarizability	37.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000818

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75072039

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Gibberellin A102 (CFc000022215)

MOL for CFc000022215 (Gibberellin A102)

3D MOL for CFc000022215 (Gibberellin A102)

3D SDF for CFc000022215 (Gibberellin A102)

3D-SDF for CFc000022215 (Gibberellin A102)

PDB for CFc000022215 (Gibberellin A102)

3D PDB for CFc000022215 (Gibberellin A102)

SMILES for CFc000022215 (Gibberellin A102)

INCHI for CFc000022215 (Gibberellin A102)

Structure for CFc000022215 (Gibberellin A102)

3D Structure for CFc000022215 (Gibberellin A102)