| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:19:38 UTC |
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| Update Date | 2016-11-09 01:23:21 UTC |
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| Accession Number | CHEM045474 |
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| Identification |
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| Common Name | methyl 3-α,7-α-diacetoxy-12-oxo-5-β-cholan-24-oate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Methyl 4-[5,9-bis(acetyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoic acid | Generator | | Methyl 3,7-bis(acetyloxy)-12-oxocholan-24-Oic acid | Generator |
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| Chemical Formula | C29H44O7 |
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| Average Molecular Mass | 504.664 g/mol |
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| Monoisotopic Mass | 504.309 g/mol |
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| CAS Registry Number | 28535-81-1 |
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| IUPAC Name | methyl 4-[5,9-bis(acetyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate |
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| Traditional Name | methyl 4-[5,9-bis(acetyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate |
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| SMILES | COC(=O)CCC(C)C1CCC2C3C(CC4CC(CCC4(C)C3CC(=O)C12C)OC(C)=O)OC(C)=O |
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| InChI Identifier | InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3 |
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| InChI Key | GVIZCQOBODPSLY-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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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 | Bile acids, alcohols and derivatives |
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| Direct Parent | Bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Bile acid, alcohol, or derivatives
- Steroid ester
- 12-oxosteroid
- Oxosteroid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acid methyl ester
- Fatty acyl
- Methyl ester
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0c01-0000910000-743a9c1b14022d565daa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0002900000-b29bee7b952626a088d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udu-0105900000-fb49f7946df189eb1227 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w90-0000940000-4d58319eb3ed52f1acd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0nou-2000910000-34e06675b1c3b8b8e5e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05r3-4000900000-dd21d85349893c15b0c4 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 119834 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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