| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:52:40 UTC |
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| Update Date | 2020-04-22 15:10:12 UTC |
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| BMDB ID | BMDB0002208 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Cholestane-3,7,12,24,25-pentol |
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| Description | Cholestane-3,7,12,24,25-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. Based on a literature review a significant number of articles have been published on Cholestane-3,7,12,24,25-pentol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 5-beta-Cholestane-3 alpha,7 alpha,12 alpha,24 beta,25-pentol | MeSH | | 3alpha,7alpha,12alpha,24S,25-Pentahydroxy-5beta-cholestane | HMDB | | 5-beta-Cholestane-3alpha,7alpha,12alpha,24beta,25-pentol | HMDB | | 5beta-Cholestane-3alpha,7alpha,12alpha,24S,25-pentol | HMDB | | Cholestane-3,7,12,24,25-pentol | MeSH |
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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,5S)-5,6-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,5S)-5,6-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 | 58580-61-3 |
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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[C@H](O)C(C)(C)O |
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| InChI Identifier | InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
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| InChI Key | NHPWQASMMFUHIZ-YBMOUMCLSA-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
- 25-hydroxysteroid
- 24-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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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