| 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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