Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:05:03 UTC |
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Update Date | 2020-05-06 19:02:01 UTC |
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HMDB ID | HMDB0035140 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | |
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Synonyms | Value | Source |
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(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acid | ChEBI | 2-trans-(+)-ABA | ChEBI | (7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oate | Generator | (S)-Abscisate | Generator | (+)-Abscisic acid | HMDB | (+)-Abscisin II | HMDB | (+)-cis-Abscisic acid | HMDB | (S)-(+)-Abscisic acid | HMDB | 2-cis,4-trans-Abscisic acid | HMDB | ABA | HMDB | ABK | HMDB | Abscisate | HMDB | Abscisic acid | HMDB | cis-Abscisic acid | HMDB | cis-trans-(+)-Abscissic acid | HMDB | Dormin (abscission factor) | HMDB | Dormin | HMDB | Abscisic acid, (+,-)-isomer | MeSH | Abscisic acid, (R)-isomer | MeSH | Abscissic acid | MeSH | Abscissins | MeSH | Abscisic acid monoammonium salt, (R)-isomer | MeSH | Abscisic acid, (e,e)-(+-)-isomer | MeSH | Abscisic acid, (e,Z)-(+,-)-isomer | MeSH | Abscisic acid, (Z,e)-isomer | MeSH |
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Chemical Formula | C15H20O4 |
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Average Molecular Weight | 264.3169 |
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Monoisotopic Molecular Weight | 264.136159128 |
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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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Traditional Name | (S)-(+)-abscisic acid |
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CAS Registry Number | 21293-29-8 |
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SMILES | OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C |
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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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Chemical Taxonomy |
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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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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 160 - 161 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014s-9450000000-afb61831d6a0af012708 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0096-7139000000-5edf01db0ed23b0bca61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-1090000000-e4208a39777c310ac058 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-1009-3490000000-fef752f7126772f49b3f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052u-9500000000-bd11f5d74e205224d2b2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03xr-0190000000-acb6b959597c80571e92 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-2190000000-8165ea079f93ecd06918 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zg0-9440000000-9647ed01c7d8cc906ad5 | Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- 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 ]
- 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 ]
- 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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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