Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:04 UTC |
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Update date | 2015-10-09 22:29:22 UTC |
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Primary ID | FDB022319 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cholestenone |
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Description | Cholestenone belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, cholestenone is considered to be a sterol. Based on a literature review a significant number of articles have been published on Cholestenone. |
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CAS Number | 601-57-0 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Cholesten-3-one | ChEBI | Cholest-4-en-3-one | HMDB | (17b)-17-Octylandrost-4-en-3-one | HMDB | 3-Oxocholest-4-ene | HMDB | D4-Cholesten-3-one | HMDB | D4-Cholestenone | HMDB | (+)-4-Cholesten-3-one | HMDB | (17beta)-17-Octylandrost-4-en-3-one | HMDB | (17Β)-17-octylandrost-4-en-3-one | HMDB | 4-Cholestenone | HMDB | Cholesterone | HMDB | delta4-Cholesten-3-one | HMDB | delta4-Cholestenone | HMDB | Δ4-cholesten-3-one | HMDB | Δ4-cholestenone | HMDB |
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Predicted Properties | |
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Chemical Formula | C27H44O |
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IUPAC name | (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
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InChI Identifier | InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
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InChI Key | NYOXRYYXRWJDKP-GYKMGIIDSA-N |
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Isomeric SMILES | [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |
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Average Molecular Weight | 384.6377 |
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Monoisotopic Molecular Weight | 384.33921603 |
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Classification |
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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
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- 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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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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 | Cholestenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06di-2229000000-cfc561b8bff8d7587819 | Spectrum | Predicted GC-MS | Cholestenone, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-001i-0009000000-3ba0c0c4f5b64032e969 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-001j-9803000000-0041fa800c684344d6f8 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0532-9400000000-d0d60fb4fbca5c06cb01 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-7900000000-3ad74b36fc9e3f4b9db4 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-7900000000-b5cc0e7902cd6cdf783d | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Positive | splash10-0a4j-9700000000-d3906eae7c45c97a5b78 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-7900000000-1fd5e37ad61a39390fab | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Positive | splash10-0a4j-9800000000-0f1c723e5ac58579caf8 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Positive | splash10-0a4j-9700000000-f5034b023ae3ba1d9577 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0019000000-6f526ead547a001ecc55 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ap0-3119000000-2a830558981b265c89c0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-5239000000-c531237dfc518c04a8a7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-fe5ea0c4be8b4b64ece7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-5d059b2d1fa5085dd8b7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ldi-2019000000-53be05d0d2e2dca6edfd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0009000000-4d7a5f3b63c0fb62f1d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0009000000-79017ac8303e5bbe2a84 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-200e1637ea1dc1324da1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-060c-8269000000-6ca50c6965cc22bd1da8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9500000000-568f77aab2459f79ab93 | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 82602 |
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ChEMBL ID | CHEMBL63243 |
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KEGG Compound ID | C00599 |
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Pubchem Compound ID | 91477 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16175 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00921 |
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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 | K2B |
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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 | Name | Gene Name | UniProt ID |
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3-oxo-5-beta-steroid 4-dehydrogenase | AKR1D1 | P51857 |
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Pathways | Not Available |
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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 | show |
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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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