| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:27:12 UTC |
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| Update Date | 2020-04-22 15:18:57 UTC |
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| BMDB ID | BMDB0006888 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5b-Cyprinol sulfate |
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| Description | 5b-Cyprinol sulfate belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 5b-Cyprinol sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 5b-Cyprinol sulfuric acid | Generator | | 5b-Cyprinol sulphate | Generator | | 5b-Cyprinol sulphuric acid | Generator | | 5b-Cyprinosulfate | HMDB | | 5b-Cyprinosulphate | HMDB | | 5beta-Cyprinol sulfate | HMDB | | 5beta-Cyprinol sulphate | HMDB | | 5beta-Cyprinolsulfate | HMDB | | 5beta-Cyprinolsulphate | HMDB |
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| Chemical Formula | C27H48O8S |
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| Average Molecular Weight | 532.73 |
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| Monoisotopic Molecular Weight | 532.306989202 |
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| IUPAC Name | (3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxy)sulfonic acid |
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| Traditional Name | 3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxysulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C |
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| InChI Identifier | InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1 |
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| InChI Key | KAOLEMQCYWHOJQ-UQACNIHJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl 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 | Tetrahydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - 26-hydroxysteroid
- Tetrahydroxy bile acid, alcohol, or derivatives
- Sulfated steroid skeleton
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-hydroxysteroid
- Sulfate-ester
- Sulfuric acid monoester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxide
- Primary alcohol
- Organooxygen compound
- Organic oxygen compound
- 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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| 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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