Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 21:09:39 UTC |
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Update Date | 2022-09-22 18:34:26 UTC |
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HMDB ID | HMDB0036093 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Abscisic acid |
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Description | Abscisic acid is found in american cranberry. Abscisic acid 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 |
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Structure | C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O 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+ |
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Synonyms | Value | Source |
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2-trans-ABA | ChEBI | Abscisate | Generator | 5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid, 9ci | HMDB | Abscisin II | HMDB | Dormin | HMDB | 2-trans-Abscisate | Generator | Abscisic acid | MeSH | Abscissins | MeSH | Abscisic acid monoammonium salt, (R)-isomer | MeSH | Abscisic acid, (e,Z)-(+,-)-isomer | MeSH | Abscisic acid, (R)-isomer | MeSH | Abscisic acid, (Z,e)-isomer | MeSH | Abscisic acid, (+,-)-isomer | MeSH | Abscisic acid, (e,e)-(+-)-isomer | MeSH | Abscissic acid | 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-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid |
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Traditional Name | abscisic acid, (+)- |
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CAS Registry Number | 7773-56-0 |
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SMILES | C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O |
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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+ |
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InChI Key | JLIDBLDQVAYHNE-WEYXYWBQSA-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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 161 - 163 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1472 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross SectionsAdduct Type | Data Source | CCS Value (Å2) | Reference |
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[M-H]- | Baker | 174.399 | 30932474 | [M+H]+ | Baker | 160.558 | 30932474 |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Abscisic acid,1TMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2338.6 | Semi standard non polar | 33892256 | Abscisic acid,1TMS,isomer #2 | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2307.1 | Semi standard non polar | 33892256 | Abscisic acid,1TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O | 2293.2 | Semi standard non polar | 33892256 | Abscisic acid,2TMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2349.5 | Semi standard non polar | 33892256 | Abscisic acid,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C | 2301.5 | Semi standard non polar | 33892256 | Abscisic acid,2TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C | 2280.2 | Semi standard non polar | 33892256 | Abscisic acid,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2286.7 | Semi standard non polar | 33892256 | Abscisic acid,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2240.8 | Standard non polar | 33892256 | Abscisic acid,1TBDMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 2576.1 | Semi standard non polar | 33892256 | Abscisic acid,1TBDMS,isomer #2 | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 2555.5 | Semi standard non polar | 33892256 | Abscisic acid,1TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O | 2530.5 | Semi standard non polar | 33892256 | Abscisic acid,2TBDMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2817.8 | Semi standard non polar | 33892256 | Abscisic acid,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C | 2776.6 | Semi standard non polar | 33892256 | Abscisic acid,2TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C | 2761.7 | Semi standard non polar | 33892256 | Abscisic acid,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3004.0 | Semi standard non polar | 33892256 | Abscisic acid,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2863.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Abscisic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kk-9450000000-abcf2d1ec6535e6a4949 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Abscisic acid GC-MS (2 TMS) - 70eV, Positive | splash10-0096-7139000000-5edf01db0ed23b0bca61 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Abscisic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 10V, Positive-QTOF | splash10-00kb-0090000000-e090d5e5d8a044842e8a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 20V, Positive-QTOF | splash10-1000-3490000000-d311ea8211a2e8f4c6a3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 40V, Positive-QTOF | splash10-0a4r-9400000000-379f6e47332810fc8665 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 10V, Negative-QTOF | splash10-03xr-0190000000-d73e6e31641b18526be9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 20V, Negative-QTOF | splash10-03xs-1190000000-eb916a142225348efa11 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 40V, Negative-QTOF | splash10-0zfr-9640000000-e8f018bfe6e08cb1e190 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 10V, Negative-QTOF | splash10-0udi-0930000000-dc67a27bb398ff743faa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 20V, Negative-QTOF | splash10-0udi-0940000000-009dee4f07b7ce801e96 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 40V, Negative-QTOF | splash10-0udi-0290000000-5a9c5c87e8815f3d504d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 10V, Positive-QTOF | splash10-0f6t-0290000000-e1705792376e7932e630 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 20V, Positive-QTOF | splash10-0udr-2790000000-ac880c4375dc4aa9c18a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Abscisic acid 40V, Positive-QTOF | splash10-0005-9500000000-dbce2cecb6142397caa8 | 2021-09-24 | Wishart Lab | View Spectrum |
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