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 00:01:05 UTC |
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Update Date | 2022-03-07 02:55:52 UTC |
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HMDB ID | HMDB0038683 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid |
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Description | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid. |
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Structure | C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate | Generator | 19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oic acid | Generator | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-Oate | Generator | 19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oate | Generator | 19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oic acid | Generator | (1R,2R,4AR,6BS,12as)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-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 | C29H42O5 |
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Average Molecular Weight | 470.6408 |
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Monoisotopic Molecular Weight | 470.303224454 |
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IUPAC Name | (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-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 | (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,11,12,12b,14b-dodecahydro-2H-picene-4a-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O |
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InChI Identifier | InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28-,29+/m1/s1 |
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InChI Key | LEDUTIHVUWXGHW-FNJHRCSHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Tertiary alcohol
- Cyclic alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 285 - 287 °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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19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C | 4038.4 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O | 3948.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O | 3972.3 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O | 4037.6 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C | 3939.1 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3913.3 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C | 3957.7 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O | 3850.5 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #5 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O | 3898.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #6 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O | 3793.6 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3812.6 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3832.6 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C | 3858.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C | 3726.0 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3710.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3758.3 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O | 3697.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O | 3730.6 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3639.6 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C | 3758.3 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4241.3 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O | 4188.6 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O | 4197.8 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O | 4251.4 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4389.8 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4330.4 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4407.3 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O | 4295.8 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #5 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O | 4370.9 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #6 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O | 4237.2 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4430.9 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4560.3 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4515.4 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4332.2 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4319.9 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3 | C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C | 4343.5 | Standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O | 4331.5 | Semi standard non polar | 33892256 | 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4 | C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O | 4316.4 | Standard non polar | 33892256 |
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