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 18:23:43 UTC |
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Update Date | 2021-09-26 23:13:48 UTC |
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HMDB ID | HMDB0257430 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
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Description | 2,15-dimethyl-14-(pyrimidin-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-ol 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 2,15-dimethyl-14-(pyrimidin-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3s,8r,9s,10r,13s,14s)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol 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(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CN=C1 InChI=1S/C23H30N2O/c1-22-9-7-17(26)11-16(22)3-4-18-20-6-5-19(15-12-24-14-25-13-15)23(20,2)10-8-21(18)22/h3,5,12-14,17-18,20-21,26H,4,6-11H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C23H30N2O |
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Average Molecular Weight | 350.506 |
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Monoisotopic Molecular Weight | 350.235813594 |
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IUPAC Name | 2,15-dimethyl-14-(pyrimidin-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol |
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Traditional Name | 2,15-dimethyl-14-(pyrimidin-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CN=C1 |
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InChI Identifier | InChI=1S/C23H30N2O/c1-22-9-7-17(26)11-16(22)3-4-18-20-6-5-19(15-12-24-14-25-13-15)23(20,2)10-8-21(18)22/h3,5,12-14,17-18,20-21,26H,4,6-11H2,1-2H3 |
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InChI Key | XMXLTCQVKKQCBG-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
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Pyrimidine
- Cyclic alcohol
- Heteroaromatic compound
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 218.366 | 30932474 | DeepCCS | [M+Na]+ | 194.622 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CN=C1 | 3645.4 | Standard polar | 33892256 | (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CN=C1 | 3127.3 | Standard non polar | 33892256 | (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | CC12CCC3C(CC=C4CC(O)CCC34C)C1CC=C2C1=CN=CN=C1 | 3158.2 | Semi standard non polar | 33892256 |
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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 - (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0339000000-5a6a9e24d289d08763f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3S,8R,9S,10R,13S,14S)-10,13-Dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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