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 21:55:39 UTC |
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Update Date | 2022-03-07 02:55:03 UTC |
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HMDB ID | HMDB0036754 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Yucalexin P21 |
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Description | Yucalexin P21 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Yucalexin P21. |
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Structure | CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12 InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O2 |
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Average Molecular Weight | 304.4669 |
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Monoisotopic Molecular Weight | 304.240230268 |
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IUPAC Name | 7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol |
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Traditional Name | 7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,6-diol |
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CAS Registry Number | 119626-54-9 |
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SMILES | CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12 |
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InChI Identifier | InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3 |
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InChI Key | BXDBZZUQTQKCEI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Pimarane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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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 | 169 °C | 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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Yucalexin P21,1TMS,isomer #1 | C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)CCC3(C)C2CC1O | 2542.5 | Semi standard non polar | 33892256 | Yucalexin P21,1TMS,isomer #2 | C=CC1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1O[Si](C)(C)C | 2558.8 | Semi standard non polar | 33892256 | Yucalexin P21,2TMS,isomer #1 | C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C)CCC3(C)C2CC1O[Si](C)(C)C | 2508.8 | Semi standard non polar | 33892256 | Yucalexin P21,1TBDMS,isomer #1 | C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC3(C)C2CC1O | 2776.2 | Semi standard non polar | 33892256 | Yucalexin P21,1TBDMS,isomer #2 | C=CC1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1O[Si](C)(C)C(C)(C)C | 2793.5 | Semi standard non polar | 33892256 | Yucalexin P21,2TBDMS,isomer #1 | C=CC1(C)C=C2CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC3(C)C2CC1O[Si](C)(C)C(C)(C)C | 3010.8 | Semi 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 - Yucalexin P21 GC-MS (Non-derivatized) - 70eV, Positive | splash10-0k9i-0190000000-e8befcf5538d0a4b427a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Yucalexin P21 GC-MS (2 TMS) - 70eV, Positive | splash10-003r-2082900000-3481dfd1d7d38a02150d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Yucalexin P21 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 - Yucalexin P21 10V, Positive-QTOF | splash10-052r-0092000000-a7619e5897239e9bc044 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Positive-QTOF | splash10-0ktr-2190000000-f8d215bcee7153c6048d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Positive-QTOF | splash10-0udi-9350000000-74e995b30d776529d26c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Negative-QTOF | splash10-0udi-0049000000-3793e46e07e08d62f7e9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Negative-QTOF | splash10-0udr-0097000000-9a27a6c6077ccf4b0a1b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Negative-QTOF | splash10-00dr-2090000000-0dce1ba1e6c5bdbf588a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Negative-QTOF | splash10-0udi-0009000000-f9d10b76ade80bd401ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Negative-QTOF | splash10-0udi-0019000000-39213d9d467ec2c8b98f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Negative-QTOF | splash10-0udi-0059000000-06b66548723a8a07c128 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 10V, Positive-QTOF | splash10-0a4i-0069000000-329fe1fb63ac2af3be4f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 20V, Positive-QTOF | splash10-0a4r-0191000000-b3164a910f064da7a55b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Yucalexin P21 40V, Positive-QTOF | splash10-014r-3910000000-43ad7fccd205abb236c5 | 2021-09-25 | Wishart Lab | View Spectrum |
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