Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:05:42 UTC |
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Update date | 2015-07-21 06:56:54 UTC |
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Primary ID | FDB021950 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3a,16a-Dihydroxyandrostenone |
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Description | 3a,16a-Dihydroxyandrostenone 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. 3a,16a-Dihydroxyandrostenone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 14167-51-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C19H28O3 |
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IUPAC name | (1S,2S,10S,11S,13R,15R)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-3-one |
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InChI Identifier | InChI=1S/C19H28O3/c1-18-6-5-15-14(16(18)8-13(21)10-18)4-3-11-7-12(20)9-17(22)19(11,15)2/h9,11,13-16,20-21H,3-8,10H2,1-2H3/t11?,13-,14-,15+,16+,18-,19+/m1/s1 |
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InChI Key | CUPQSMZELNNSIR-LZRZFMTJSA-N |
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Isomeric SMILES | [H][C@@]12C[C@@H](O)C[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)=CC(=O)[C@]12C |
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Average Molecular Weight | 304.4238 |
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Monoisotopic Molecular Weight | 304.203844762 |
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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
- 3-hydroxysteroid
- Hydroxysteroid
- 1-oxosteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- Oxosteroid
- Cyclohexenone
- Cyclic alcohol
- Vinylogous acid
- Ketone
- Secondary alcohol
- Enol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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Disposition | Route of exposure: Biological location: Source: |
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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 | |
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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 | 3a,16a-Dihydroxyandrostenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-08fr-0190000000-c5dbe74e0aaf54ddb139 | Spectrum | Predicted GC-MS | 3a,16a-Dihydroxyandrostenone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-0237900000-7df48db1de7d9bb622b7 | 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 | splash10-052r-0094000000-9b6f105f815adf8af4b0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0191000000-b26edbd8b55131d259c0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056r-2590000000-0b2182b93fab0a8573c5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0049000000-73a3b49f6787c9d734ec | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0079000000-306228a82e4696c2f8c3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pwi-1090000000-6345a367c7e2fc539d71 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13628060 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB00324 |
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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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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 | 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 | 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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