| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:00:56 UTC |
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| Update Date | 2020-04-22 15:11:11 UTC |
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| BMDB ID | BMDB0002586 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Chenodeoxycholic acid 3-sulfate |
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| Description | Chenodeoxycholic acid 3-sulfate, also known as chenodeoxycholate sulfate conjugate or CDCS, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review a significant number of articles have been published on Chenodeoxycholic acid 3-sulfate. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Chenodeoxycholate 3-sulfate | Generator | | Chenodeoxycholate 3-sulphate | Generator | | Chenodeoxycholic acid 3-sulfuric acid | Generator | | Chenodeoxycholic acid 3-sulphuric acid | Generator | | Chenodeoxycholate sulfate conjugate | MeSH | | Chenodeoxycholic acid sulfate conjugate | MeSH | | CDCS | MeSH | | 3-Sulfochenodeoxycholate | HMDB | | 3-Sulfochenodeoxycholic acid | HMDB | | Chenodeoxycholic acid 3-sulphate | HMDB | | Chenodeoxycholic acid 3a-sulfate | HMDB | | Chenodeoxycholic acid 3a-sulphate | HMDB |
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| Chemical Formula | C24H40O7S |
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| Average Molecular Weight | 472.635 |
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| Monoisotopic Molecular Weight | 472.249474324 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | 59132-32-0 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 |
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| InChI Key | WHMOBEGYTDWMIG-BSWAIDMHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Monohydroxy bile acid, alcohol, or derivatives
- Sulfated steroid skeleton
- Hydroxysteroid
- 7-hydroxysteroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Cyclic alcohol
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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