| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:28:51 UTC |
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| Update date | 2017-01-19 02:36:14 UTC |
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| FoodComEx ID | PC000149 |
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| FoodDB Record | FDB012122 |
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| Chemical Information |
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| Name | Cholestanol |
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| Description | 5alpha-Cholestanol is a cholesterol derivative found in human feces, gallstones, eggs, and other biological matter. |
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| CAS Number | 80-97-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3b,5a)-Cholestan-3-ol | HMDB | | β-Cholestanol | biospider | | 3-β-Cholestanol | biospider | | 3-beta-Cholestanol | biospider | | 3-beta-Hydroxycholestane | biospider | | 3β-Hydroxy-5α-cholestane | biospider | | 3β-Hydroxycholestane | biospider | | 3b-Hydroxy-5a-cholestane | biospider | | 3b-Hydroxycholestane | biospider | | 3beta-Cholestanol | biospider | | 3beta-Hydroxy-5beta-cholestanol | biospider | | 5α-Cholestan-3β-ol | biospider | | 5α-Cholestanol | biospider | | 5a-Cholestan-3b-ol | biospider | | 5a-Cholestanol | biospider | | 5a-Dihydrocholesterol | HMDB | | Cholestan-3β-ol | biospider | | Cholestan-3b-ol | biospider | | Cholestanol | db_source | | Dihydrocholesterin | manual | | Dihydrocholesterol | manual | | Dihydrolathosterol | manual | | Epicholestanol | HMDB | | Lathostanol | manual | | Zymostanol | db_source |
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| Chemical Formula | C27H48O |
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| IUPAC name | (1S,2S,5S,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-ol |
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| InChI Identifier | InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
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| InChI Key | QYIXCDOBOSTCEI-QCYZZNICSA-N |
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| Isomeric SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[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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| Average Molecular Weight | 388.6694 |
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| Monoisotopic Molecular Weight | 388.370516158 |
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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
- Cholesterol
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | Mp 142-143° | DFC |
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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 500 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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| AKSci | M305 |
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| MetaSci | HMDB0000908 |
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| Sigma-Aldrich | HMDB0000908 |
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| Toronto Research Chemicals | C431710 |
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