| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:31:25 UTC |
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| Update Date | 2020-04-22 15:03:48 UTC |
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| BMDB ID | BMDB0000483 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5b-Cholestane-3a,7a,12a,23S,25-pentol |
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| Description | 5b-Cholestane-3a,7a,12a,23S,25-pentol 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. 5b-Cholestane-3a,7a,12a,23S,25-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C27H48O5 |
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| Average Molecular Weight | 452.676 |
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| Monoisotopic Molecular Weight | 452.350174646 |
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| IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,15R,16S)-14-[(2S,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol |
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| Traditional Name | (1S,2S,5R,7S,9R,10R,11S,15R,16S)-14-[(2S,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](O)(C[C@]([H])(C)C1([H])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)CC(C)(C)O |
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| InChI Identifier | InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17+,18-,19?,20-,21-,22+,23-,24-,26-,27+/m0/s1 |
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| InChI Key | OXSBBBPDYVCAKC-UETGOZKZSA-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
- Cholesterol-skeleton
- Cholesterol
- Cholestane-skeleton
- 25-hydroxysteroid
- 23-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- 12-hydroxysteroid
- 3-hydroxysteroid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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| Synthesis Reference | Hoshita, Takahiko; Yasuhara, Misao; Kihira, Kenji; Kuramoto, Taiju. Comparative biochemical studies of bile acids and bile alcohols. V. Identification of (23S)-5a-cholestane-3a,7a,12a,23,25-pentol in cerebrotendinous xanthomatosis. Steroids (1976), 27(5), 657-64. |
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