ChemFOnt: Showing chemical card for 3-Epigibberellin A1 (CFc000021811)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:45 UTC

Chemfont ID

CFc000021811

Molecule Identification

Common Name

3-Epigibberellin A1

Definition

3-Epigibberellin A1 (3-epi-GA1), 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. 3-Epigibberellin A1 is found in green vegetables. 3-Epigibberellin A1 is a constituent of Lactuca sativa (lettuce).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pseudogibberellin a1	HMDB
5,12-Dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	Generator

Chemical Formula

C₁₉H₂₄O₆

Average Molecular Weight

348.3903

Monoisotopic Molecular Weight

348.1572885

IUPAC Name

5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

CAS Registry Number

1166-98-9

SMILES

CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CCC1O)OC2=O

InChI Identifier

InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)

InChI Key

JLJLRLWOEMWYQK-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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040944)

Source

Endogenous

Endogenous (HMDB: HMDB0040944)

Plant

Plant (HMDB: HMDB0040944)

Animal

Animal (HMDB: HMDB0040944)

Exogenous

Food

Food (HMDB: HMDB0040944)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0040944)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040944)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040944)

Lipid metabolism pathway (HMDB: HMDB0040944)

Cellular process

Cell signaling (HMDB: HMDB0040944)

Biochemical process

Lipid transport (HMDB: HMDB0040944)

Role

Biological role

Energy source (HMDB: HMDB0040944)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040944)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.93 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.61 m³·mol⁻¹	ChemAxon
Polarizability	35.29 Å³	ChemAxon
Number of Rings	5	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

HMDB0040944

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020788

KNApSAcK ID

Not Available

Chemspider ID

2749587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3509874

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Epigibberellin A1 (CFc000021811)

MOL for CFc000021811 (3-Epigibberellin A1)

3D MOL for CFc000021811 (3-Epigibberellin A1)

3D SDF for CFc000021811 (3-Epigibberellin A1)

3D-SDF for CFc000021811 (3-Epigibberellin A1)

PDB for CFc000021811 (3-Epigibberellin A1)

3D PDB for CFc000021811 (3-Epigibberellin A1)

SMILES for CFc000021811 (3-Epigibberellin A1)

INCHI for CFc000021811 (3-Epigibberellin A1)

Structure for CFc000021811 (3-Epigibberellin A1)

3D Structure for CFc000021811 (3-Epigibberellin A1)