| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:37:50 UTC |
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| Update Date | 2020-04-22 15:05:42 UTC |
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| BMDB ID | BMDB0000871 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 5alpha-Cholestanone |
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| Description | 5alpha-Cholestanone, also known as coprostanone or 5α-cholestanone, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 5alpha-cholestanone is considered to be a sterol. Based on a literature review a significant number of articles have been published on 5alpha-Cholestanone. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 5a-Cholestanone | Generator | | 5Α-cholestanone | Generator | | (5a,17b)-17-Octylandrostan-3-one | HMDB | | (5alpha)-Cholestan-3-one | HMDB | | (5alpha)-Cholestanone | HMDB | | 5a(H)-Cholestan-3-one | HMDB | | 5a-Cholestan-3-one | HMDB | | 5alpha-Cholestane-3-one | HMDB | | 5alpha-Coprostanone | HMDB | | Coprostanone, (5alpha)-isomer | HMDB | | Coprostanone, (5beta)-isomer | HMDB | | Coprostanone | HMDB | | 5-alpha-Cholestan-3-one | HMDB |
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| Chemical Formula | C27H46O |
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| Average Molecular Weight | 386.6535 |
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| Monoisotopic Molecular Weight | 386.354866094 |
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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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| Traditional 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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| CAS Registry Number | 566-88-1 |
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| 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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| 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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| 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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| 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 | - 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 | 128 - 130 °C | 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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