| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:32:31 UTC |
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| Update Date | 2020-05-11 20:21:06 UTC |
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| BMDB ID | BMDB0000545 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Chenodeoxycholic acid disulfate |
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| Description | Chenodeoxycholic acid disulfate 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. Chenodeoxycholic acid disulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Chenodeoxycholate disulfate | Generator | | Chenodeoxycholate disulphate | Generator | | Chenodeoxycholic acid disulfuric acid | Generator | | Chenodeoxycholic acid disulphuric acid | Generator | | Chenodeoxycholic acid disulphate | HMDB |
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| Chemical Formula | C24H40O10S2 |
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| Average Molecular Weight | 552.698 |
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| Monoisotopic Molecular Weight | 552.20628888 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | 60262-91-1 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O)[C@H](C)CCC(O)=O |
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| InChI Identifier | InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 |
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| InChI Key | BWXSDJHAJWTEAD-BSWAIDMHSA-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
- Sulfated steroid skeleton
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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