Record Information
Version1.0
Creation date2010-04-08 22:11:33 UTC
Update date2019-11-26 03:10:58 UTC
Primary IDFDB014933
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAbscisic acid
DescriptionIt 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 Number7773-56-0
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP1.88ALOGPS
logP2.09ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.74ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.98 m³·mol⁻¹ChemAxon
Polarizability28.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H20O4
IUPAC name(2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
InChI IdentifierInChI=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 KeyJLIDBLDQVAYHNE-WEYXYWBQSA-N
Isomeric SMILESC\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O
Average Molecular Weight264.3169
Monoisotopic Molecular Weight264.136159128
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentAbscisic 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 FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAbscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kk-9450000000-abcf2d1ec6535e6a4949Spectrum
Predicted GC-MSAbscisic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-7139000000-5edf01db0ed23b0bca61Spectrum
Predicted GC-MSAbscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0090000000-e090d5e5d8a044842e8a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1000-3490000000-d311ea8211a2e8f4c6a32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9400000000-379f6e47332810fc86652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0190000000-d73e6e31641b18526be92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xs-1190000000-eb916a142225348efa112017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9640000000-e8f018bfe6e08cb1e1902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0930000000-dc67a27bb398ff743faa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0940000000-009dee4f07b7ce801e962021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0290000000-5a9c5c87e8815f3d504d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0290000000-e1705792376e7932e6302021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-2790000000-ac880c4375dc4aa9c18a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9500000000-dbce2cecb6142397caa82021-09-24View Spectrum
NMRNot Available
ChemSpider ID4524740
ChEMBL IDCHEMBL1965138
KEGG Compound IDNot Available
Pubchem Compound ID5375200
Pubchem Substance IDNot Available
ChEBI ID22152
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36093
CRC / DFC (Dictionary of Food Compounds) IDJXK50-K:JXK50-K
EAFUS IDNot Available
Dr. Duke IDABSCISIC-ACID|ABSCISSIN-II
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAbscisic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).