| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:46:05 UTC |
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| Update Date | 2016-11-09 01:22:34 UTC |
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| Accession Number | CHEM041961 |
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| Identification |
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| Common Name | 3-dehydrocholate |
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| Class | Small Molecule |
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| Description | 3-dehydrocholate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-dehydrocholate can be found in a number of food items such as kale, cucurbita (gourd), atlantic herring, and spearmint, which makes 3-dehydrocholate a potential biomarker for the consumption of these food products. Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load . |
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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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| 3-Dehydrocholic acid | Generator |
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| Chemical Formula | C24H37O5 |
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| Average Molecular Mass | 405.556 g/mol |
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| Monoisotopic Mass | 405.265 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoate |
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| Traditional Name | 4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoate |
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| SMILES | CC(CCC([O-])=O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C |
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| InChI Identifier | InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1 |
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| InChI Key | OEKUSRBIIZNLHZ-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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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 | Dihydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- 3-oxosteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 7-hydroxysteroid
- Oxosteroid
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic anion
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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, Negative | splash10-000i-0009000000-5b16d66c4c8164f36725 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-a0052dfdc6d30c563128 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052p-1009000000-8e85ac909603d99096bb | 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 | FDB030415 |
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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 | Dehydrocholic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 73721376 |
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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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