Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:02:11 UTC |
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Update Date | 2021-09-26 22:57:48 UTC |
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HMDB ID | HMDB0247882 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione |
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Description | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-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. Based on a literature review very few articles have been published on (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8r,9r,10r,13s,14s)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-3,17-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H26O2 |
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Average Molecular Weight | 286.4085 |
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Monoisotopic Molecular Weight | 286.193280076 |
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IUPAC Name | 2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione |
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Traditional Name | 2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-dione |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O |
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InChI Identifier | InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3 |
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InChI Key | AEMFNILZOJDQLW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Oxosteroid
- 17-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 | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O | 3396.3 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O | 2537.9 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O | 2647.6 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O | 2589.3 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O | 2543.8 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C)=CCC43C)C1CCC2=O | 2972.7 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2678.6 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2441.3 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2907.4 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2678.4 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2600.7 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TMS,isomer #1 | CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C)=CCC12 | 2970.4 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O | 2839.7 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O | 2784.6 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #1 | CC12CCC3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC43C)C1CCC2=O | 3135.1 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 2934.1 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 2622.7 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,1TBDMS,isomer #2 | CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 3073.9 | Standard polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 3174.7 | Semi standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 2917.3 | Standard non polar | 33892256 | (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione,2TBDMS,isomer #1 | CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC12 | 3220.3 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0590000000-5a9584eeea2fe552809e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 35V, Positive-QTOF | splash10-000j-5390000000-7be30effd5358ab0ade0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 10V, Positive-QTOF | splash10-000i-0090000000-930e43a1a0a7194fa20c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 20V, Positive-QTOF | splash10-0i00-1890000000-33f61600f4c6ce267979 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 40V, Positive-QTOF | splash10-052f-7910000000-1cd51346e4131aa9d77f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 10V, Negative-QTOF | splash10-000i-0090000000-69c80a26e4f51bb27abb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 20V, Negative-QTOF | splash10-000i-0090000000-69c80a26e4f51bb27abb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (8R,9R,10R,13S,14S)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 40V, Negative-QTOF | splash10-001i-0090000000-0a33ad63cf830bb094a9 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB021807 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2108 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Androstenedione |
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METLIN ID | Not Available |
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PubChem Compound | 2193 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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