ChemFOnt: Showing chemical card for 13-Hydroxyabscisic acid (CFc000017082)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:06:55 UTC

Chemfont ID

CFc000017082

Molecule Identification

Common Name

13-Hydroxyabscisic acid

Definition

13-Hydroxyabscisic acid is found in cowpea. 13-Hydroxyabscisic acid is a constituent of cowpea (Vigna unguiculata) fruits

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Hydroxyabscisate	Generator
5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid	HMDB
(2E,4E)-5-[1-Hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate	Generator

Chemical Formula

C₁₅H₂₀O₅

Average Molecular Weight

280.3163

Monoisotopic Molecular Weight

280.13107375

IUPAC Name

(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Traditional Name

(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

CAS Registry Number

25841-53-6

SMILES

C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O

InChI Identifier

InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+

InChI Key

AVFORCKFTWHFAR-UMCKCUICSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Medium-chain fatty acid
Branched fatty acid
Cyclohexenone
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036095)

Source

Endogenous

Endogenous (HMDB: HMDB0036095)

Plant

Fabaceae (HMDB: HMDB0036095)

Animal

Animal (HMDB: HMDB0036095)

Exogenous

Food

Food (HMDB: HMDB0036095)

Pulse

Pea

Cowpea (FooDB: FOOD00202)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0036095)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036095)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036095)

Lipid metabolism pathway (HMDB: HMDB0036095)

Cellular process

Cell signaling (HMDB: HMDB0036095)

Biochemical process

Lipid transport (HMDB: HMDB0036095)

Role

Biological role

Energy source (HMDB: HMDB0036095)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036095)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.81	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	76.75 m³·mol⁻¹	ChemAxon
Polarizability	29.27 Å³	ChemAxon
Number of Rings	1	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

HMDB0036095

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014935

KNApSAcK ID

C00011541

Chemspider ID

35014094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751914

PDB ID

Not Available

ChEBI ID

143236

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 13-Hydroxyabscisic acid (CFc000017082)

MOL for CFc000017082 (13-Hydroxyabscisic acid)

3D MOL for CFc000017082 (13-Hydroxyabscisic acid)

3D SDF for CFc000017082 (13-Hydroxyabscisic acid)

3D-SDF for CFc000017082 (13-Hydroxyabscisic acid)

PDB for CFc000017082 (13-Hydroxyabscisic acid)

3D PDB for CFc000017082 (13-Hydroxyabscisic acid)

SMILES for CFc000017082 (13-Hydroxyabscisic acid)

INCHI for CFc000017082 (13-Hydroxyabscisic acid)

Structure for CFc000017082 (13-Hydroxyabscisic acid)

3D Structure for CFc000017082 (13-Hydroxyabscisic acid)