| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:52:12 UTC |
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| Update Date | 2020-04-22 15:10:03 UTC |
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| BMDB ID | BMDB0002180 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5b-Cholestane-3a,7a,12a,25,26-pentol |
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| Description | 5b-Cholestane-3a,7a,12a,25,26-pentol, also known as 5 beta-bufol, belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Thus, 5b-cholestane-3a,7a,12a,25,26-pentol is considered to be a bile acid. Based on a literature review a small amount of articles have been published on 5b-Cholestane-3a,7a,12a,25,26-pentol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (1R,3AS,3BR,4R,5as,7R,9as,9BS,11S,11ar)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol | ChEBI | | 5 beta-Bufol | MeSH | | Cholestane-3,7,12,25,26-pentol | MeSH | | 3alpha,7alpha,12alpha,25,27-Pentahydroxy-5beta-cholestane | HMDB | | 5beta-Cholestane-3alpha,7alpha,12alpha,25,26-pentol | HMDB | | 5β-cholestane-3α,7α,12α,25,26-pentol | HMDB |
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| Chemical Formula | C27H48O5 |
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| Average Molecular Weight | 452.667 |
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| Monoisotopic Molecular Weight | 452.350174646 |
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| IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-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)-6,7-dihydroxy-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 | 6127-75-9 |
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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)CCCC(C)(O)CO |
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| InChI Identifier | InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 |
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| InChI Key | XZDHXPDYLPEFQI-FIMPYCPFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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 | Pentahydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentahydroxy bile acid, alcohol, or derivatives
- 26-hydroxysteroid
- 25-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- 7-hydroxysteroid
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- 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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