| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:49:17 UTC |
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| Update Date | 2020-04-22 15:09:12 UTC |
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| BMDB ID | BMDB0001968 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5b-Cholestane-3a,7a,12a,23-Tetrol |
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| Description | 5b-Cholestane-3a,7a,12a,23-Tetrol 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. Thus, 5b-cholestane-3a,7a,12a,23-tetrol is considered to be a bile acid. Based on a literature review a significant number of articles have been published on 5b-Cholestane-3a,7a,12a,23-Tetrol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (3a,5b,7a,12a)-Cholestane-3,7,12,23-tetrol | HMDB |
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| Chemical Formula | C27H48O4 |
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| Average Molecular Weight | 436.6676 |
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| Monoisotopic Molecular Weight | 436.355260024 |
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| IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol |
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| Traditional Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol |
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| CAS Registry Number | 30673-09-7 |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CC(O)CC(C)C |
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| InChI Identifier | InChI=1S/C27H48O4/c1-15(2)10-19(29)11-16(3)20-6-7-21-25-22(14-24(31)27(20,21)5)26(4)9-8-18(28)12-17(26)13-23(25)30/h15-25,28-31H,6-14H2,1-5H3/t16-,17+,18-,19?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
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| InChI Key | VGCSSPQIZFVVCH-UVBCEDGCSA-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 | - Cholesterol
- Cholesterol-skeleton
- Cholestane-skeleton
- Tetrahydroxy bile acid, alcohol, or derivatives
- 23-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- 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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