| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:21 UTC |
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| Update date | 2017-01-19 02:36:17 UTC |
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| FoodComEx ID | PC000231 |
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| FoodDB Record | FDB022292 |
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| Chemical Information |
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| Name | 5alpha-Cholestanone |
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| Description | It is an oxidation product of coprosterol. It is a substrate of cholestenone 5alpha-reductase [EC 1.3.1.22] (KEGG). [HMDB] |
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| CAS Number | 566-88-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (5a,17b)-17-Octylandrostan-3-one | hmdb | | (5alpha)-Cholestan-3-one | hmdb | | (5alpha)-Cholestanone | hmdb | | 5a-Cholestan-3-one | hmdb | | 5a-Cholestanone | hmdb | | 5a(H)-Cholestan-3-one | hmdb | | 5alpha-Cholestan-3-one | ChEBI | | 5alpha-Cholestane-3-one | hmdb | | 5alpha-Cholestanone | hmdb | | 5alpha-Coprostanone | hmdb | | 5α-cholestan-3-one | Generator |
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| Chemical Formula | C27H46O |
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| IUPAC name | (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one |
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| InChI Identifier | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 |
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| InChI Key | PESKGJQREUXSRR-UXIWKSIVSA-N |
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| Isomeric SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C |
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| Average Molecular Weight | 386.6535 |
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| Monoisotopic Molecular Weight | 386.354866094 |
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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-skeleton
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 200 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Toronto Research Chemicals | C431733 |
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