Record Information
Version1.0
Creation date2010-04-08 22:10:54 UTC
Update date2020-09-17 15:40:54 UTC
Primary IDFDB013776
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-Abscisic acid
Description(S)-Abscisic acid, also known as (S)-abscisate or ABA, 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 (S)-Abscisic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number21293-29-8
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
Polarizability28.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H20O4
IUPAC name(2E,4E)-5-[(1S)-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+/t15-/m1/s1
InChI KeyJLIDBLDQVAYHNE-IBPUIESWSA-N
Isomeric SMILESOC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
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-MS(S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014s-9450000000-afb61831d6a0af012708Spectrum
Predicted GC-MS(S)-Abscisic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-7139000000-5edf01db0ed23b0bca61Spectrum
Predicted GC-MS(S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1090000000-e4208a39777c310ac0582016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1009-3490000000-fef752f7126772f49b3f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-9500000000-bd11f5d74e205224d2b22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0190000000-acb6b959597c80571e922016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-2190000000-8165ea079f93ecd069182016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zg0-9440000000-9647ed01c7d8cc906ad52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0190000000-0ecc7b50908de47bc4c22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug1-2590000000-824426f31ccac9ba79fb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5d-9300000000-d7c983ae0c007366c43c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-0790000000-037ab04b1a6333f654bb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0970000000-8a5c19fdc3da6593c9252021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2690000000-2645bc19e967225e31532021-09-24View Spectrum
NMRNot Available
ChemSpider ID4642916
ChEMBL IDNot Available
KEGG Compound IDC06082
Pubchem Compound ID5702609
Pubchem Substance IDNot Available
ChEBI ID2365
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35140
CRC / DFC (Dictionary of Food Compounds) IDJXK50-K:JGZ68-D
EAFUS IDNot Available
Dr. Duke ID(+)-ABSCISIC-ACID
BIGG IDNot Available
KNApSAcK IDC00000134
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AppleExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Broad beanExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Cattle (Beef, Veal)Expected but not quantifiedNot AvailableKNAPSACK
Common beanExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Common peaExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Common wheatExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
CornExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Garden tomato (var.)Expected but not quantifiedNot AvailableKNAPSACK, PATHBANK
Green beanExpected but not quantifiedNot AvailableKNAPSACK, PATHBANK
PeachExpected but not quantifiedNot AvailableDUKE, PATHBANK
Showing 1 to 10 of 515 entries
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).