ChemFOnt: Showing chemical card for Gibberellin A50 (CFc000016054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:28 UTC

Chemfont ID

CFc000016054

Molecule Identification

Common Name

Gibberellin A50

Definition

Gibberellin A50 (GA50) 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. Gibberellin A50 is found in calabash. Gibberellin A50 is a constituent of immature seeds of bottle gourd (Lagenaria leucantha).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
GA50	HMDB
3,12,13-Trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate	Generator

Chemical Formula

C₁₉H₂₄O₇

Average Molecular Weight

364.3897

Monoisotopic Molecular Weight

364.152203122

IUPAC Name

3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

CAS Registry Number

68062-25-9

SMILES

CC12C3C(C(O)=O)C45CC(CC(O)C4C3(CC(O)C1O)OC2=O)C(=C)C5

InChI Identifier

InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)

InChI Key

FKMJLJSSQHSAEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Diaryl ether
Anisole
Alkyl aryl ether
Benzenoid
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Secondary amine
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035038)

Source

Endogenous

Endogenous (HMDB: HMDB0035038)

Plant

Plant (HMDB: HMDB0035038)
Cucurbitaceae (HMDB: HMDB0035038)

Animal

Animal (HMDB: HMDB0035038)

Exogenous

Food

Food (HMDB: HMDB0035038)

Fruit

Tropical fruit

Loquat (FooDB: FOOD00076)

Gourd

Calabash (FooDB: FOOD00318)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0035038)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035038)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035038)

Lipid metabolism pathway (HMDB: HMDB0035038)

Cellular process

Cell signaling (HMDB: HMDB0035038)

Biochemical process

Lipid transport (HMDB: HMDB0035038)

Role

Biological role

Energy source (HMDB: HMDB0035038)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035038)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.9 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.93	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.97 m³·mol⁻¹	ChemAxon
Polarizability	36.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019515

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Gibberellin A50 (CFc000016054)

MOL for CFc000016054 (Gibberellin A50)

3D MOL for CFc000016054 (Gibberellin A50)

3D SDF for CFc000016054 (Gibberellin A50)

3D-SDF for CFc000016054 (Gibberellin A50)

PDB for CFc000016054 (Gibberellin A50)

3D PDB for CFc000016054 (Gibberellin A50)

SMILES for CFc000016054 (Gibberellin A50)

INCHI for CFc000016054 (Gibberellin A50)

Structure for CFc000016054 (Gibberellin A50)

3D Structure for CFc000016054 (Gibberellin A50)