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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:05:03 UTC
Update Date2022-09-22 18:34:26 UTC
HMDB IDHMDB0035140
Secondary Accession Numbers
  • HMDB35140
Metabolite Identification
Common Name(S)-Abscisic acid
Description(S)-Abscisic acid, also known as (S)-abscisate, 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 small amount of articles have been published on (S)-Abscisic acid.
Structure
Data?1588791721
Synonyms
ValueSource
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acidChEBI
2-trans-(+)-ABAChEBI
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-OateGenerator
(S)-AbscisateGenerator
(+)-Abscisic acidHMDB
(+)-Abscisin IIHMDB
(+)-cis-Abscisic acidHMDB
(S)-(+)-Abscisic acidHMDB
2-cis,4-trans-Abscisic acidHMDB
ABAHMDB
ABKHMDB
AbscisateHMDB
Abscisic acidHMDB
cis-Abscisic acidHMDB
cis-trans-(+)-Abscissic acidHMDB
Dormin (abscission factor)HMDB
DorminHMDB
Abscisic acid, (+,-)-isomerMeSH
Abscisic acid, (R)-isomerMeSH
Abscissic acidMeSH
AbscissinsMeSH
Abscisic acid monoammonium salt, (R)-isomerMeSH
Abscisic acid, (e,e)-(+-)-isomerMeSH
Abscisic acid, (e,Z)-(+,-)-isomerMeSH
Abscisic acid, (Z,e)-isomerMeSH
Chemical FormulaC15H20O4
Average Molecular Weight264.3169
Monoisotopic Molecular Weight264.136159128
IUPAC Name(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Traditional Name(S)-(+)-abscisic acid
CAS Registry Number21293-29-8
SMILES
OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C
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+/t15-/m1/s1
InChI KeyJLIDBLDQVAYHNE-IBPUIESWSA-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.
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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point160 - 161 °CNot Available
Boiling Point458.74 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1472 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.896 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.67530932474
DeepCCS[M-H]-163.31730932474
DeepCCS[M-2H]-197.43230932474
DeepCCS[M+Na]+172.6530932474
AllCCS[M+H]+162.032859911
AllCCS[M+H-H2O]+158.632859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.232859911
AllCCS[M-H]-165.932859911
AllCCS[M+Na-2H]-166.332859911
AllCCS[M+HCOO]-167.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-Abscisic acidOC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C3851.8Standard polar33892256
(S)-Abscisic acidOC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C2028.7Standard non polar33892256
(S)-Abscisic acidOC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C2243.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-Abscisic acid,1TMS,isomer #1CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C2307.1Semi standard non polar33892256
(S)-Abscisic acid,1TMS,isomer #2CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C2338.6Semi standard non polar33892256
(S)-Abscisic acid,1TMS,isomer #3CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O2293.2Semi standard non polar33892256
(S)-Abscisic acid,2TMS,isomer #1CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C2349.5Semi standard non polar33892256
(S)-Abscisic acid,2TMS,isomer #2CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C2280.2Semi standard non polar33892256
(S)-Abscisic acid,2TMS,isomer #3CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C2301.5Semi standard non polar33892256
(S)-Abscisic acid,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C2286.7Semi standard non polar33892256
(S)-Abscisic acid,3TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C2240.8Standard non polar33892256
(S)-Abscisic acid,1TBDMS,isomer #1CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C2555.5Semi standard non polar33892256
(S)-Abscisic acid,1TBDMS,isomer #2CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C2576.1Semi standard non polar33892256
(S)-Abscisic acid,1TBDMS,isomer #3CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O2530.5Semi standard non polar33892256
(S)-Abscisic acid,2TBDMS,isomer #1CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2817.8Semi standard non polar33892256
(S)-Abscisic acid,2TBDMS,isomer #2CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C2761.7Semi standard non polar33892256
(S)-Abscisic acid,2TBDMS,isomer #3CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C2776.6Semi standard non polar33892256
(S)-Abscisic acid,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3004.0Semi standard non polar33892256
(S)-Abscisic acid,3TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2863.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014s-9450000000-afb61831d6a0af0127082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0096-7139000000-5edf01db0ed23b0bca612017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Negative-QTOFsplash10-03xr-0190000000-acb6b959597c80571e922016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Negative-QTOFsplash10-03xr-2190000000-8165ea079f93ecd069182016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Negative-QTOFsplash10-0zg0-9440000000-9647ed01c7d8cc906ad52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Negative-QTOFsplash10-0uxr-0790000000-037ab04b1a6333f654bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Negative-QTOFsplash10-0udi-0970000000-8a5c19fdc3da6593c9252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Negative-QTOFsplash10-0udi-2690000000-2645bc19e967225e31532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Positive-QTOFsplash10-014j-1090000000-e4208a39777c310ac0582016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Positive-QTOFsplash10-1009-3490000000-fef752f7126772f49b3f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Positive-QTOFsplash10-052u-9500000000-bd11f5d74e205224d2b22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Positive-QTOFsplash10-0f6t-0190000000-0ecc7b50908de47bc4c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Positive-QTOFsplash10-0ug1-2590000000-824426f31ccac9ba79fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Positive-QTOFsplash10-0a5d-9300000000-d7c983ae0c007366c43c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013776
KNApSAcK IDC00000134
Chemspider ID4642916
KEGG Compound IDC06082
BioCyc IDCPD-693
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5702609
PDB IDNot Available
ChEBI ID18743
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1133021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.