Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:10:51 UTC |
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Update Date | 2022-03-07 02:56:40 UTC |
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HMDB ID | HMDB0040618 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid |
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Description | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid 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 16-Hydroxy-3-oxo-12-oleanen-28-oic acid. |
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Structure | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34) |
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Synonyms | Value | Source |
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16-Hydroxy-3-oxo-12-oleanen-28-Oate | Generator | 5-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | HMDB |
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Chemical Formula | C30H46O4 |
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Average Molecular Weight | 470.6838 |
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Monoisotopic Molecular Weight | 470.33960996 |
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IUPAC Name | 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-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 | 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
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CAS Registry Number | 77625-71-9 |
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SMILES | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O |
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InChI Identifier | InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34) |
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InChI Key | NMCMUIZIKSPDCX-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
- Beta-hydroxy acid
- Hydroxy acid
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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 | 212 - 214 °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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16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #1 | CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 3902.8 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #2 | CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 3786.5 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TMS,isomer #3 | CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3887.6 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 3744.1 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #2 | CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3802.5 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TMS,isomer #3 | CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3733.6 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3689.0 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1 | 3523.3 | Standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #1 | CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 4118.2 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #2 | CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 4029.6 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,1TBDMS,isomer #3 | CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4095.6 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 | 4207.8 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #2 | CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4225.1 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,2TBDMS,isomer #3 | CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4186.8 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TBDMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4333.0 | Semi standard non polar | 33892256 | 16-Hydroxy-3-oxo-12-oleanen-28-oic acid,3TBDMS,isomer #1 | CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1 | 4063.2 | Standard non polar | 33892256 |
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