ChemFOnt: Showing chemical card for Gibberellin A91 (CFc000021522)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:21 UTC

Chemfont ID

CFc000021522

Molecule Identification

Common Name

Gibberellin A91

Definition

Gibberellin A91 (GA91) 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 A91 is found in cereals and cereal products. Gibberellin A91 is a constituent of Triticum aestivum (wheat).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium (orthosilicato(4-)-O)oxozirconate(2-)	HMDB
GA91	HMDB
Holmium selenide	HMDB
Sodium zirconium oxide silicate (na2Zro(sio4))	HMDB
Sodium zirconium silicate	HMDB
5,13,14-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

5,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid

Traditional Name

5,13,14-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

160965-01-5

SMILES

CC12CC(O)C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O

InChI Identifier

InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-12(11(17)14(22)23)16(2,15(24)26-19)6-9(20)13(19)21/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)

InChI Key

VDQMXBWLDLPSSR-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
Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

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: HMDB0040651)

Source

Endogenous

Endogenous (HMDB: HMDB0040651)

Plant

Poaceae (HMDB: HMDB0040651)
Fabaceae (HMDB: HMDB0040651)

Animal

Animal (HMDB: HMDB0040651)

Exogenous

Food

Food (HMDB: HMDB0040651)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Wheat (FooDB: FOOD00561)
Common wheat (FooDB: FOOD00187)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Exogenous (HMDB: HMDB0040651)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040651)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040651)

Lipid metabolism pathway (HMDB: HMDB0040651)

Cellular process

Cell signaling (HMDB: HMDB0040651)

Biochemical process

Lipid transport (HMDB: HMDB0040651)

Role

Biological role

Energy source (HMDB: HMDB0040651)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040651)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-0.52	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-0.9	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	86.81 m³·mol⁻¹	ChemAxon
Polarizability	36.5 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

HMDB0040651

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020446

KNApSAcK ID

C00000216

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

131752885

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Gibberellin A91 (CFc000021522)

MOL for CFc000021522 (Gibberellin A91)

3D MOL for CFc000021522 (Gibberellin A91)

3D SDF for CFc000021522 (Gibberellin A91)

3D-SDF for CFc000021522 (Gibberellin A91)

PDB for CFc000021522 (Gibberellin A91)

3D PDB for CFc000021522 (Gibberellin A91)

SMILES for CFc000021522 (Gibberellin A91)

INCHI for CFc000021522 (Gibberellin A91)

Structure for CFc000021522 (Gibberellin A91)

3D Structure for CFc000021522 (Gibberellin A91)