| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-01 23:24:17 UTC |
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| Update Date | 2016-08-02 20:40:44 UTC |
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| Lmdb | LMDB00945 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 19-Hydroxyandrostendione |
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| Description | (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-ene-3,4-dione belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-5-ene-3,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C19H26O3 |
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| Average Molecular Weight | 302.414 |
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| Monoisotopic Molecular Weight | 302.188194697 |
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| IUPAC Name | (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione |
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| Traditional Name | (1S,2S,10S,11S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-5-ene-3,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])C=CC(=O)C(=O)[C@]12CO |
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| InChI Identifier | InChI=1S/C19H26O3/c1-18-9-2-3-14(18)13-6-4-12-5-7-16(21)17(22)19(12,11-20)15(13)8-10-18/h5,7,12-15,20H,2-4,6,8-11H2,1H3/t12?,13-,14-,15-,18-,19-/m0/s1 |
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| InChI Key | MMFXYRUVLDPUFI-YQQVEUKQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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| Direct Parent | Oxosteroids |
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| Alternative Parents | |
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| Substituents | - 19-hydroxysteroid
- Androstane-skeleton
- Hydroxysteroid
- 1-oxosteroid
- Oxosteroid
- 2-oxosteroid
- Cyclohexenone
- Ketone
- Cyclic ketone
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Organic oxide
- Primary alcohol
- Hydrocarbon derivative
- 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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| Status | Detected and Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-0097000000-0d627a61aa2e4cba9947 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1191000000-361638bce0eae0eabc43 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ri-5790000000-d6ffbe7185dd047f5172 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0039000000-b8343fd52f94cf4de7ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-0094000000-735eb336f97634b7dab5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05tf-1090000000-b16d198471ef8b15da66 | Spectrum |
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