| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:27:18 UTC |
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| Update Date | 2020-05-21 16:28:47 UTC |
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| BMDB ID | BMDB0006892 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 7a-Hydroxy-5b-cholestan-3-one |
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| Description | 7a-Hydroxy-5b-cholestan-3-one, also known as 5b-cholestan-7a-ol-3-one, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 7a-Hydroxy-5b-cholestan-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 5b-Cholestan-7a-ol-3-one | HMDB | | 5beta-Cholestan-7alpha-ol-3-one | HMDB | | 7alpha-Hydroxy-5beta-cholestan-3-one | HMDB |
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| Chemical Formula | C27H46O2 |
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| Average Molecular Weight | 402.6529 |
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| Monoisotopic Molecular Weight | 402.349780716 |
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| IUPAC Name | (2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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| Traditional Name | (2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CC[C@]4(C)C3CC[C@]12C |
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| InChI Identifier | InChI=1S/C27H46O2/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/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1 |
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| InChI Key | HWOOALPDOJHOPO-SENDYOAPSA-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-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 7-alpha-hydroxysteroid
- 7-hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | - 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 | 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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