Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:54 UTC |
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Update date | 2020-09-17 15:40:54 UTC |
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Primary ID | FDB013776 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (S)-Abscisic acid |
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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. |
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CAS Number | 21293-29-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H20O4 |
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IUPAC name | (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
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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 |
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InChI Key | JLIDBLDQVAYHNE-IBPUIESWSA-N |
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Isomeric SMILES | OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C |
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Average Molecular Weight | 264.3169 |
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Monoisotopic Molecular Weight | 264.136159128 |
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Classification |
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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. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Abscisic acids and derivatives |
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Alternative Parents | |
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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
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | (S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014s-9450000000-afb61831d6a0af012708 | Spectrum | Predicted GC-MS | (S)-Abscisic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-7139000000-5edf01db0ed23b0bca61 | Spectrum | Predicted GC-MS | (S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (S)-Abscisic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-1090000000-e4208a39777c310ac058 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-1009-3490000000-fef752f7126772f49b3f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-9500000000-bd11f5d74e205224d2b2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0190000000-acb6b959597c80571e92 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-2190000000-8165ea079f93ecd06918 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zg0-9440000000-9647ed01c7d8cc906ad5 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6t-0190000000-0ecc7b50908de47bc4c2 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ug1-2590000000-824426f31ccac9ba79fb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5d-9300000000-d7c983ae0c007366c43c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0uxr-0790000000-037ab04b1a6333f654bb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0970000000-8a5c19fdc3da6593c925 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2690000000-2645bc19e967225e3153 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4642916 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06082 |
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Pubchem Compound ID | 5702609 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 2365 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35140 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXK50-K:JGZ68-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | (+)-ABSCISIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000134 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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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).
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