| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:29:36 UTC |
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| Update Date | 2020-05-11 20:20:37 UTC |
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| BMDB ID | BMDB0000377 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid |
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| Description | 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic 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. Based on a literature review a significant number of articles have been published on 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoate | Generator | | (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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| Chemical Formula | C24H40O6 |
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| Average Molecular Weight | 424.5708 |
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| Monoisotopic Molecular Weight | 424.282489012 |
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| IUPAC Name | (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2R,5R,7R,8S,9R,10R,11S,14R,15R,16R)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | 140852-41-1 |
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| SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](O)C[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C |
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| InChI Identifier | InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18-,20+,21+,22-,23-,24-/m1/s1 |
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| InChI Key | COCMFMBNEAMQMA-XEGXWRQYSA-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
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- 3-alpha-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Synthesis Reference | Aggarwal, Suresht K.; Batta, Ashok K.; Salen, Gerald; Shefer, Sarah. Synthesis of 3a,6b,7a,12b- and 3a,6b,7b,12b-tetrahydroxy-5b-cholanoic acids. Steroids (1992), 57(3), 107-11. |
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