Showing Compound Abscisic acid (FDB014933)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:33 UTC

Update date

2019-11-26 03:10:58 UTC

Primary ID

FDB014933

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Abscisic acid

Description

It is used to regulate ripening of fruit Abscisic acid (ABA) is an isoprenoid plant hormone, which is synthesized in the plastidal 2-C-methyl-d-erythritol-4-phosphate (MEP) pathway; unlike the structurally related sesquiterpenes, which are formed from the mevalonic acid-derived precursor farnesyl diphosphate (FDP), the C15 backbone of ABA is formed after cleavage of C40 carotenoids in MEP. Zeaxanthin is the first committed ABA precursor; a series of enzyme-catalyzed epoxidations and isomerizations, and final cleavage of the C40 carotenoid by a dioxygenation reaction yields the proximal ABA precursor, xanthoxin, which is then further oxidized to ABA. Abamine has been patented by the Japanese researchers Shigeo Yoshida and Tadao Asami, which are very reluctant to make this substance available in general, neither commercially nor for research purposes.; Abscisic acid (ABA), also known as abscisin II and dormin, is a plant hormone. It functions in many plant developmental processes, including bud dormancy. Abscisic acid is found in many foods, some of which are carob, anise, soy bean, and scarlet bean.

CAS Number

7773-56-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-trans-ABA	ChEBI
2-trans-Abscisate	Generator
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid, 9ci	HMDB
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid, 9CI	db_source
Abscisate	Generator
Abscisic acid	MeSH
Abscisic acid monoammonium salt, (R)-isomer	MeSH
Abscisic acid, (+,-)-isomer	MeSH
Abscisic acid, (e,e)-(+-)-isomer	MeSH
Abscisic acid, (e,Z)-(+,-)-isomer	MeSH

Showing 1 to 10 of 16 entries

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	28.33 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

Chemical Formula

C15H20O4

IUPAC name

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

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)/b6-5+,10-7+

InChI Key

JLIDBLDQVAYHNE-WEYXYWBQSA-N

Isomeric SMILES

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

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

Classification

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

abscisic acids (CHEBI:62426 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Plant:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 68.16%; H 7.63%; O 24.21%	DFC
Melting Point	161-163 °C
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kk-9450000000-abcf2d1ec6535e6a4949	Spectrum
Predicted GC-MS	Abscisic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0096-7139000000-5edf01db0ed23b0bca61	Spectrum
Predicted GC-MS	Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0090000000-e090d5e5d8a044842e8a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-1000-3490000000-d311ea8211a2e8f4c6a3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9400000000-379f6e47332810fc8665	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0190000000-d73e6e31641b18526be9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xs-1190000000-eb916a142225348efa11	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9640000000-e8f018bfe6e08cb1e190	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0930000000-dc67a27bb398ff743faa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0940000000-009dee4f07b7ce801e96	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0290000000-5a9c5c87e8815f3d504d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0290000000-e1705792376e7932e630	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-2790000000-ac880c4375dc4aa9c18a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9500000000-dbce2cecb6142397caa8	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4524740

ChEMBL ID

CHEMBL1965138

KEGG Compound ID

Not Available

Pubchem Compound ID

5375200

Pubchem Substance ID

Not Available

ChEBI ID

22152

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36093

CRC / DFC (Dictionary of Food Compounds) ID

JXK50-K:JXK50-K

EAFUS ID

Not Available

Dr. Duke ID

ABSCISIC-ACID|ABSCISSIN-II

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Abscisic_acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

American cranberry	Expected but not quantified	Not Available	DUKE
Anise	0.02240 - 0.02240 mg/100 g	0.02240 mg/100 g	DUKE
Apple	Expected but not quantified	Not Available	DUKE
Avocado	Expected but not quantified	Not Available	DUKE
Barley	Expected but not quantified	Not Available	DUKE
Caraway	Expected but not quantified	Not Available	DUKE
Carob	Expected but not quantified	Not Available	DUKE
Common bean	Expected but not quantified	Not Available	DUKE
Common pea	Expected but not quantified	Not Available	DUKE
Coriander	Expected but not quantified	Not Available	DUKE