| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:27:19 UTC |
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| Update Date | 2020-05-21 16:28:47 UTC |
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| BMDB ID | BMDB0006893 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3a,7a-Dihydroxy-5b-cholestane |
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| Description | 3a,7a-Dihydroxy-5b-cholestane, also known as dihydroxycoprostane or 5b-cholestane-3a,7a-diol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 3a,7a-dihydroxy-5b-cholestane is considered to be a bile acid lipid molecule. 3a,7a-Dihydroxy-5b-cholestane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3a,7a-Dihydroxy-5b-cholestane is a potentially toxic compound. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3alpha,7alpha-Dihydroxy-5beta-cholestane | ChEBI | | Dihydroxycoprostane | ChEBI | | 5beta-Cholestane-3alpha,7alpha-diol | Kegg | | 3Α,7α-dihydroxy-5β-cholestane | Generator | | 5b-Cholestane-3a,7a-diol | Generator | | 5Β-cholestane-3α,7α-diol | Generator | | 3,7-Dihydroxy-5-cholestane | HMDB | | 3,7-Dihydroxycholestane | HMDB | | 5alpha-Cholestane-3beta,7beta-diol | HMDB | | Dihydroxycoprostane, (3alpha,5alpha,7alpha)-isomer | HMDB | | Dihydroxycoprostane, (3beta,5alpha,7alpha)-isomer | HMDB |
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| Chemical Formula | C27H48O2 |
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| Average Molecular Weight | 404.6688 |
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| Monoisotopic Molecular Weight | 404.36543078 |
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| IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol |
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| Traditional Name | 5β-cholestane-3α,7α-diol |
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| CAS Registry Number | 3862-26-8 |
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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])CC[C@]12C)[C@H](C)CCCC(C)C |
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| InChI Identifier | InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 |
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| InChI Key | APYVEUGLZHAHDJ-TVRYRFOISA-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 | Not Available |
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| Substituents | Not Available |
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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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