Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:39:24 UTC |
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Update date | 2017-04-03 04:53:12 UTC |
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Primary ID | FDB024070 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 19-Oxoandrost-4-ene-3,17-dione |
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Description | 19-Oxoandrost-4-ene-3,17-dione belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. 19-Oxoandrost-4-ene-3,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 968-49-0 |
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Structure | |
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Synonyms | Synonym | Source |
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19-Oxoandrostenedione | HMDB |
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Predicted Properties | |
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Chemical Formula | C19H24O3 |
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IUPAC name | (2S,10R,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-2-carbaldehyde |
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InChI Identifier | InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15?,16?,18-,19+/m0/s1 |
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InChI Key | XRCFMDPVHKVRDJ-NHMXRCTMSA-N |
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Isomeric SMILES | [H]C12CCC(=O)[C@@]1(C)CCC1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=O |
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Average Molecular Weight | 300.3921 |
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Monoisotopic Molecular Weight | 300.172544634 |
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Classification |
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Description | Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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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 | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 19-oxosteroid
- 3-oxosteroid
- Oxosteroid
- 17-oxosteroid
- 3-oxo-delta-4-steroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic ketone
- Ketone
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Organic oxide
- Organic oxygen compound
- 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 | 19-Oxoandrost-4-ene-3,17-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-0290000000-3f3c07c2928d5eb6bc48 | Spectrum | Predicted GC-MS | 19-Oxoandrost-4-ene-3,17-dione, 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 | splash10-0udi-0069000000-4cf0f82f29d435064aae | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g59-0191000000-13cd084dbfd20757dd23 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-4390000000-07c1a3f2313a8bcd7418 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-9682812a6c76b322e614 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-bcf61fd273859ebc35f3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l6-1090000000-00fa9379a73ca4316f95 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0049000000-f42da796c6c42c1abdd7 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-0290000000-ea9fb5e90b08fc41c2c1 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-1900000000-f1ce177a03ad82bc6f3c | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-a118d42b688aa2d69802 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dj-0090000000-d4f4516a60eaa4281c59 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xr-1790000000-403ad3c430383cc1e093 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17465008 |
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ChEMBL ID | CHEMBL1545651 |
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KEGG Compound ID | C05297 |
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Pubchem Compound ID | 16399653 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 799 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06768 |
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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 | Name | Gene Name | UniProt ID |
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Cytochrome P450, family 1, subfamily A, polypeptide 1 | CYP1A1 | A0N0X8 | Cytochrome P450 2D6 | CYP2D6 | Q6NWU0 |
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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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