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 21:50:35 UTC |
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Update Date | 2022-03-07 02:55:01 UTC |
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HMDB ID | HMDB0036676 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12beta-20-Ursen-12-ol |
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Description | 12beta-20-Ursen-12-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on 12beta-20-Ursen-12-ol. |
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Structure | [H][C@@]12[C@@H](C)C(C)=CC[C@]1(C)CC[C@]1(C)[C@]2([H])[C@H](O)CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h10,20-25,31H,9,11-18H2,1-8H3/t20-,21+,22?,23?,24-,25+,27+,28-,29+,30+/m0/s1 |
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Synonyms | Value | Source |
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12b-20-Ursen-12-ol | Generator | 12Β-20-ursen-12-ol | Generator |
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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 | (6aR,6bR,8aS,12R,12aS,12bR,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-13-ol |
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Traditional Name | (6aR,6bR,8aS,12R,12aS,12bR,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-13-ol |
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CAS Registry Number | 20545-50-0 |
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SMILES | [H][C@@]12[C@@H](C)C(C)=CC[C@]1(C)CC[C@]1(C)[C@]2([H])[C@H](O)CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C |
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InChI Identifier | InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h10,20-25,31H,9,11-18H2,1-8H3/t20-,21+,22?,23?,24-,25+,27+,28-,29+,30+/m0/s1 |
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InChI Key | VBUWOXTVZDSTHP-HHCMUIRZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 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 | 185 - 186 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0001 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatized |
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