Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 19:25:58 UTC |
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Update Date | 2021-09-23 19:25:58 UTC |
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HMDB ID | HMDB0302652 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Simiarenol |
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Description | Simiarenol belongs to steroids and steroid derivatives class of compounds. Those are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. Simiarenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Simiarenol can be found in soy bean, which makes simiarenol a potential biomarker for the consumption of this food product. |
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Structure | CC(C)C1CCC2C1(C)CCC1(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC21C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O |
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Average Molecular Weight | 426.7174 |
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Monoisotopic Molecular Weight | 426.386166222 |
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IUPAC Name | 2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol |
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Traditional Name | 6-isopropyl-2,5,10,13,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-19-en-17-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2C1(C)CCC1(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC21C |
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InChI Identifier | InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3 |
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InChI Key | XVXPXUMUGATHPD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Not Available |
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Direct Parent | Steroids and steroid derivatives |
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Alternative Parents | |
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Substituents | - Steroid
- 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 | 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 IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 10V, Positive-QTOF | splash10-0a6r-0001900000-2987a50eba2c5aff39c3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 20V, Positive-QTOF | splash10-0ar0-0349600000-8cc35deea83f8a03e472 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 40V, Positive-QTOF | splash10-1029-3589100000-035b3b2bb4b0c629a4a6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 10V, Negative-QTOF | splash10-004i-0000900000-f9919929f86d5927ca07 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 20V, Negative-QTOF | splash10-004i-0000900000-bdf4468f8ae23ea8e785 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 40V, Negative-QTOF | splash10-0a4l-2009500000-67d78b86074254307dcf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 10V, Positive-QTOF | splash10-004i-0000900000-38b5d22af4b2f6e4b6bb | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 20V, Positive-QTOF | splash10-056u-2359400000-43bae8d9194f880ac846 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 40V, Positive-QTOF | splash10-0ab9-9361000000-94c5a85f1de572e6cfed | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 10V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 20V, Negative-QTOF | splash10-004i-0000900000-590c9e4adfdd12b64d93 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Simiarenol 40V, Negative-QTOF | splash10-004i-0000900000-508de052116abd96b667 | 2021-10-21 | Wishart Lab | View Spectrum |
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