ChemFOnt: Showing chemical card for (-)-Abscisic acid (CFc000223041)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:21 UTC

Chemfont ID

CFc000223041

Molecule Identification

Common Name

(-)-Abscisic acid

Definition

(-)-Abscisic acid, also known as abscisate or abscissins, 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. Based on a literature review a significant number of articles have been published on (-)-Abscisic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Abscisate	Generator
ABSCISate	HMDB
Abscisic acid monoammonium salt, (R)-isomer	HMDB
Abscissic acid	HMDB
Abscisic acid, (R)-isomer	HMDB
Abscisic acid, (Z,e)-isomer	HMDB
Abscisic acid, (e,e)-(+-)-isomer	HMDB
Abscisic acid, (e,Z)-(+,-)-isomer	HMDB
Abscissins	HMDB
Abscisic acid, (+,-)-isomer	HMDB
Abscisic acid	HMDB
5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate	HMDB

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Weight

264.321

Monoisotopic Molecular Weight

264.136159124

IUPAC Name

5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

Traditional Name

5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

CAS Registry Number

21293-29-8

SMILES

CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O

InChI Identifier

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)

InChI Key

JLIDBLDQVAYHNE-UHFFFAOYSA-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
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.88	ALOGPS
logP	2.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.98 m³·mol⁻¹	ChemAxon
Polarizability	28.19 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

HMDB0243505

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

253314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

287291

PDB ID

Not Available

ChEBI ID

93815

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-Abscisic acid (CFc000223041)

MOL for CFc000223041 ((-)-Abscisic acid)

3D MOL for CFc000223041 ((-)-Abscisic acid)

3D SDF for CFc000223041 ((-)-Abscisic acid)

3D-SDF for CFc000223041 ((-)-Abscisic acid)

PDB for CFc000223041 ((-)-Abscisic acid)

3D PDB for CFc000223041 ((-)-Abscisic acid)

SMILES for CFc000223041 ((-)-Abscisic acid)

INCHI for CFc000223041 ((-)-Abscisic acid)

Structure for CFc000223041 ((-)-Abscisic acid)

3D Structure for CFc000223041 ((-)-Abscisic acid)