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 20:03:03 UTC |
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Update Date | 2022-03-07 02:54:22 UTC |
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HMDB ID | HMDB0035107 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 20beta-Hydroxyursolic acid |
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Description | 20beta-Hydroxyursolic acid, also known as 20b-hydroxyursolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 20beta-Hydroxyursolic acid. |
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Structure | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CCC1(C)O)C(O)=O InChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33) |
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Synonyms | Value | Source |
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20b-Hydroxyursolate | Generator | 20b-Hydroxyursolic acid | Generator | 20beta-Hydroxyursolate | Generator | 20Β-hydroxyursolate | Generator | 20Β-hydroxyursolic acid | Generator | 2,10-Dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | Generator |
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Chemical Formula | C30H48O4 |
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Average Molecular Weight | 472.6997 |
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Monoisotopic Molecular Weight | 472.355260024 |
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IUPAC Name | 2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | 2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 58213-73-3 |
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SMILES | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CCC1(C)O)C(O)=O |
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InChI Identifier | InChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33) |
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InChI Key | URJPXMKINYSFCX-UHFFFAOYSA-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
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
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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 | 210 - 212 °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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20beta-Hydroxyursolic acid,1TMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O | 3984.9 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,1TMS,isomer #2 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O[Si](C)(C)C | 3981.7 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,1TMS,isomer #3 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1(C)O | 3870.2 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1(C)O | 3826.0 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TMS,isomer #2 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O[Si](C)(C)C | 3973.8 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TMS,isomer #3 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1(C)O[Si](C)(C)C | 3868.2 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,3TMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C)CCC1(C)O[Si](C)(C)C | 3821.1 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,1TBDMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O | 4199.1 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,1TBDMS,isomer #2 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O[Si](C)(C)C(C)(C)C | 4195.5 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,1TBDMS,isomer #3 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1(C)O | 4111.9 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TBDMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1(C)O | 4264.7 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TBDMS,isomer #2 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CCC1(C)O[Si](C)(C)C(C)(C)C | 4397.4 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,2TBDMS,isomer #3 | CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1(C)O[Si](C)(C)C(C)(C)C | 4323.7 | Semi standard non polar | 33892256 | 20beta-Hydroxyursolic acid,3TBDMS,isomer #1 | CC1C2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC1(C)O[Si](C)(C)C(C)(C)C | 4470.9 | Semi standard non polar | 33892256 |
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