Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:52:26 UTC |
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Update Date | 2020-05-21 16:28:48 UTC |
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BMDB ID | BMDB0002197 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7a,12a-Dihydroxy-cholestene-3-one |
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Description | 7a,12a-Dihydroxy-cholestene-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,12a-Dihydroxy-cholestene-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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7-a,12-a-Dihydroxy-4-cholesten-3-one | HMDB | 7-a,12-a-Dihydroxycholest-4-en-3-one | HMDB | 7-a,12-alpha-Dihydroxy-4-cholesten-3-one | HMDB | 7-a,12-alpha-Dihydroxycholest-4-en-3-one | HMDB | 7-alpha,12-alpha-Dihydroxy-4-cholesten-3-one | HMDB | 7-alpha,12-alpha-Dihydroxycholest-4-en-3-one | HMDB | 7alpha,12alpha-Dihydroxy-cholestene-3-one | HMDB |
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Chemical Formula | C27H44O3 |
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Average Molecular Weight | 416.6365 |
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Monoisotopic Molecular Weight | 416.329045274 |
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IUPAC Name | (1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one |
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Traditional Name | (1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2CC(=O)C=C[C@]12C |
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InChI Identifier | InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
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InChI Key | VJGNBLOGSXHTLR-JFXJTJEYSA-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-delta-1-steroid
- 3-oxosteroid
- 7-hydroxysteroid
- Oxosteroid
- 12-hydroxysteroid
- Hydroxysteroid
- Delta-1-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Alcohol
- 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
- Mitochondria
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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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