Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:54:02 UTC |
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Update Date | 2022-03-07 02:53:36 UTC |
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HMDB ID | HMDB0033149 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one |
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Description | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 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 (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one. |
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Structure | CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3 |
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Synonyms | Not Available |
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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 | 2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one |
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Traditional Name | 2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO |
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InChI Identifier | InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3 |
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InChI Key | FWLWCLDHPUPCHO-UHFFFAOYSA-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 | - Spirovetivane-type sesquiterpenoid
- Sesquiterpenoid
- Cyclohexenone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | Not Available |
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Role | Not Available |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one | CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO | 3164.3 | Standard polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one | CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO | 2012.6 | Standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one | CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO | 2219.0 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #1 | CC1=CC(=O)CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2 | 2231.7 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #2 | CC1=CC(=O)CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2 | 2233.2 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)CO)C2 | 2252.0 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #1 | CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2 | 2304.9 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #2 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C)C2 | 2253.8 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TMS,isomer #3 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C)C2 | 2247.2 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2 | 2275.0 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C2 | 2346.1 | Standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #1 | CC1=CC(=O)CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2 | 2479.5 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #2 | CC1=CC(=O)CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2 | 2490.4 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,1TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)CO)C2 | 2493.7 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #1 | CC1=CC(=O)CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2 | 2790.1 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #2 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO)O[Si](C)(C)C(C)(C)C)C2 | 2717.9 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,2TBDMS,isomer #3 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(O)CO[Si](C)(C)C(C)(C)C)C2 | 2705.2 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2 | 2951.8 | Semi standard non polar | 33892256 | (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one,3TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)C12CCC(C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2 | 3020.5 | 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 - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-000j-4940000000-4fe6bb3955260db9334a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (2 TMS) - 70eV, Positive | splash10-00ai-6449000000-d7711265cb087fd26551 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 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 - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF | splash10-0udi-0190000000-2fc3e33788340f05852c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF | splash10-0fvr-1970000000-027fe00597dbc700b51d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF | splash10-0uxu-9820000000-1afcd0e84e0bd03531a7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF | splash10-0udi-0090000000-5eb60ae4a5bb5fc85ef3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF | splash10-0ufr-0490000000-6281fd60c75228b870c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF | splash10-05di-7960000000-4ca08993946eab76e207 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Negative-QTOF | splash10-0udi-0090000000-599b159cb8681fe71dc8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Negative-QTOF | splash10-0udi-0190000000-8ea6d832fadb942e7d62 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Negative-QTOF | splash10-0002-0890000000-9d2abff15b969bc894e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 10V, Positive-QTOF | splash10-0uy0-0390000000-f7c3019b152f835c2765 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 20V, Positive-QTOF | splash10-000j-6920000000-5f7c807de6a2592566d1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (4R,5S,7R,11R)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 40V, Positive-QTOF | splash10-05fv-5900000000-18b13431e63100de806c | 2021-09-24 | Wishart Lab | View Spectrum |
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