Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:49:45 UTC |
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Update date | 2015-07-21 06:59:37 UTC |
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Primary ID | FDB029075 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7alpha,26-Dihydroxy-4-cholesten-3-one |
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Description | 7 alpha,26-Dihydroxy-4-cholesten-3-one, also known as 4-cholesten-7alpha,26-diol-3-one or 7,26-dhxyclso, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 7 alpha,26-Dihydroxy-4-cholesten-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 4675-38-1 |
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Structure | |
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Synonyms | Synonym | Source |
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7 a,26-Dihydroxy-4-cholesten-3-one | Generator | 7 Α,26-dihydroxy-4-cholesten-3-one | Generator | (7alpha)-7,26-Dihydroxy-cholest-4-en-3-one | HMDB | 4-Cholesten-7alpha,26-diol-3-one | HMDB | 7,26-Dhxyclso | HMDB | 7alpha,26-Dihydroxy-4-cholesten-3-one | HMDB | 7alpha,26-Dihydroxycholest-4-en-3-one | HMDB | (7alpha)-7,26-dihydroxy-Cholest-4-en-3-one | hmdb | 4-cholesten-7alpha,26-diol-3-one | hmdb | 7,26-dhxyclso | hmdb | 7alpha,26-dihydroxycholest-4-en-3-one | hmdb |
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Predicted Properties | |
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Chemical Formula | C27H44O3 |
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IUPAC name | (2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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InChI Identifier | InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1 |
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InChI Key | KVJVJJWIEXCECB-JZGXDVPNSA-N |
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Isomeric SMILES | CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C |
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Average Molecular Weight | 416.6365 |
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Monoisotopic Molecular Weight | 416.329045274 |
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Classification |
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Description | Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - 26-hydroxysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 7-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Fatty alcohol
- Cyclohexenone
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Cyclic ketone
- Ketone
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 7alpha,26-Dihydroxy-4-cholesten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f79-0359200000-c5e766bc8da3445acdea | Spectrum | Predicted GC-MS | 7alpha,26-Dihydroxy-4-cholesten-3-one, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-1220390000-2ea93ad32d390af352da | Spectrum | Predicted GC-MS | 7alpha,26-Dihydroxy-4-cholesten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7alpha,26-Dihydroxy-4-cholesten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-0009200000-f13064ffc70da2c2b57d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00l2-1009000000-f344cdc48d7b49f22d6f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-3129000000-b6c48651e7e9ac09edbc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0004900000-7754503899cd9db211c4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0009600000-54c6b067e6490ab83b85 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0674-2009000000-ceacf291ac96437f5944 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0006900000-1bab66a6ddf2f8b577e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07wj-5749100000-fb55e94ae37f95aa32a8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9850000000-4478cbe8a6ea3e417fe2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-67ea14fb7a26b9b2d929 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0005900000-37c9645751a2f52b7424 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0004900000-ca04c33318a7e2c042bc | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C17336 |
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Pubchem Compound ID | 53481412 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12459 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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