Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:15:35 UTC |
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Update Date | 2022-03-07 02:56:41 UTC |
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HMDB ID | HMDB0040685 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,3-Dihydroabscisic alcohol |
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Description | 2,3-Dihydroabscisic alcohol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 2,3-Dihydroabscisic alcohol. |
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Structure | CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5,7,9,11,16,18H,6,8,10H2,1-4H3/b7-5+ |
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Synonyms | Value | Source |
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9,10-Dihydroabscisic alcohol | HMDB |
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Chemical Formula | C15H24O3 |
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Average Molecular Weight | 252.3493 |
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Monoisotopic Molecular Weight | 252.172544634 |
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IUPAC Name | 4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one |
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Traditional Name | 4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C |
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InChI Identifier | InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5,7,9,11,16,18H,6,8,10H2,1-4H3/b7-5+ |
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InChI Key | JIXIFPSGUSMCIL-FNORWQNLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Cyclofarsesane sesquiterpenoid
- Fatty alcohol
- Cyclohexenone
- Fatty acyl
- Tertiary alcohol
- Ketone
- Cyclic ketone
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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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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2,3-Dihydroabscisic alcohol,1TMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C | 2092.6 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,1TMS,isomer #2 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C | 2092.5 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,1TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO | 2080.9 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C | 2112.9 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C | 2054.2 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C | 2107.8 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C | 2045.8 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C | 2158.5 | Standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,1TBDMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C(C)(C)C | 2337.7 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,1TBDMS,isomer #2 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C(C)(C)C | 2350.5 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,1TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO | 2323.6 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TBDMS,isomer #1 | CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2586.3 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C(C)(C)C | 2522.6 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,2TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C(C)(C)C | 2572.7 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2757.8 | Semi standard non polar | 33892256 | 2,3-Dihydroabscisic alcohol,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2769.4 | 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 - 2,3-Dihydroabscisic alcohol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uy0-7940000000-8f6286d399709ce527dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol GC-MS (2 TMS) - 70eV, Positive | splash10-0089-8439000000-cb8fa2d7d7fa88f7ba4c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol 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 - 2,3-Dihydroabscisic alcohol 10V, Positive-QTOF | splash10-0f79-2090000000-da6af6f4d5b17dd11b5e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Positive-QTOF | splash10-00kr-9460000000-39c645614c8e7c96ea5b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Positive-QTOF | splash10-0a4i-9100000000-a707a5c689603364129d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Negative-QTOF | splash10-0udi-0190000000-aabd3b80c1d2e694c081 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Negative-QTOF | splash10-0uk9-2190000000-102a7a82d9ae0ee42435 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Negative-QTOF | splash10-0pb9-8960000000-ae7510095aee08437ace | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Negative-QTOF | splash10-0udi-0590000000-42414c2efd5cefa685d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Negative-QTOF | splash10-0udi-0910000000-7936a1b92f163418e9d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Negative-QTOF | splash10-1009-2980000000-177830c79c671266c454 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Positive-QTOF | splash10-000i-0490000000-11bb89653537f750d080 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Positive-QTOF | splash10-0i10-5930000000-ba465b7c056987b587a6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Positive-QTOF | splash10-0a5d-9300000000-0161c5ccb3419d454df4 | 2021-09-22 | Wishart Lab | View Spectrum |
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