| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:32:08 UTC |
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| Update Date | 2020-04-21 18:15:25 UTC |
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| BMDB ID | BMDB0000524 |
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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-tetrol |
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| Description | 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol, also known as cholestane-3,7,12,25-tetrol or 3α,7α,12α,25-tetrahydroxycoprostane, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5beta-cholestane-3alpha,7alpha,12alpha,25-tetrol is considered to be a bile acid. Based on a literature review a significant number of articles have been published on 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 5b-Cholestane-3a,7a,12a,25-tetrol | Generator | | 5Β-cholestane-3α,7α,12α,25-tetrol | Generator | | 5 beta Cholestane-3 alpha,7 alpha,12 alpha,25-tetrol | HMDB | | 5 beta-Cholestane-3 beta,7 alpha,12 alpha,25-tetrol | HMDB | | Cholestane-3,7,12,25-tetrol | HMDB | | (3Α,5β,7α,12α)-cholestane-3,7,12,25-tetrol | HMDB | | 3Α,7α,12α,25-tetrahydroxycoprostane | HMDB | | (3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,25-tetrol | HMDB | | 3alpha,7alpha,12alpha,25-Tetrahydroxycoprostane | HMDB | | 5b-Cholestan-3a,7a,12a,25-tetrol | HMDB | | 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol | Generator |
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| Chemical Formula | C27H48O4 |
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| Average Molecular Weight | 436.677 |
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| Monoisotopic Molecular Weight | 436.355260026 |
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| IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-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,14R,15R,16S)-14-[(2R)-6-hydroxy-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 | 18866-87-0 |
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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)(C)O |
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| InChI Identifier | InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
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| InChI Key | NTIXPPFPXLYJCT-RNUSRIHUSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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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 | Cholestane steroids |
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| Direct Parent | Cholesterols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cholesterol
- Cholesterol-skeleton
- 25-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- Hydroxysteroid
- 3-alpha-hydroxysteroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Alcohol
- 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 | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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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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