| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:30:41 UTC |
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| Update Date | 2020-05-11 20:20:53 UTC |
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| BMDB ID | BMDB0000433 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 1,3,7,12-Tetrahydroxycholan-24-oic acid |
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| Description | 1,3,7,12-Tetrahydroxycholan-24-oic acid 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. 1,3,7,12-Tetrahydroxycholan-24-oic acid 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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| 1,3,7,12-Tetrahydroxycholan-24-Oate | Generator | | (4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator | | (4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate | Generator |
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| Chemical Formula | C24H40O6 |
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| Average Molecular Weight | 424.578 |
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| Monoisotopic Molecular Weight | 424.282489008 |
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| IUPAC Name | (4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,9S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)CC4([H])CC([H])(O)CC([H])(O)[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18+,19?,20?,22+,23+,24-/m1/s1 |
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| InChI Key | UYVVLXVBEQAATF-QUHLNWFUSA-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 | - Tetrahydroxy bile acid, alcohol, or derivatives
- 1-hydroxysteroid
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- Hydroxysteroid
- 12-hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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