Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:54:49 UTC |
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Update Date | 2021-09-26 22:52:45 UTC |
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HMDB ID | HMDB0244778 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 17alpha-Methylestradiol |
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Description | 17alpha-Methylestradiol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review a small amount of articles have been published on 17alpha-Methylestradiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17alpha-methylestradiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17alpha-Methylestradiol 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 | CC1(O)CCC2C3CCC4=C(C=CC(O)=C4)C3CCC12C InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3 |
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Synonyms | Value | Source |
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17a-Methylestradiol | Generator | 17Α-methylestradiol | Generator |
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Chemical Formula | C19H26O2 |
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Average Molecular Weight | 286.415 |
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Monoisotopic Molecular Weight | 286.193280077 |
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IUPAC Name | 14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol |
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Traditional Name | 14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1(O)CCC2C3CCC4=C(C=CC(O)=C4)C3CCC12C |
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InChI Identifier | InChI=1S/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3 |
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InChI Key | JXQJDYXWHSVOEF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
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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 | Estrane steroids |
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Direct Parent | Estrogens and derivatives |
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Alternative Parents | |
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Substituents | - Estrogen-skeleton
- 17-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Tertiary alcohol
- Cyclic alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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17alpha-Methylestradiol,1TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 2739.0 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,1TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 2722.7 | Standard non polar | 33892256 | 17alpha-Methylestradiol,1TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 2831.3 | Standard polar | 33892256 | 17alpha-Methylestradiol,1TMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2762.1 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,1TMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2675.0 | Standard non polar | 33892256 | 17alpha-Methylestradiol,1TMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2848.1 | Standard polar | 33892256 | 17alpha-Methylestradiol,2TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2748.6 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,2TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2746.4 | Standard non polar | 33892256 | 17alpha-Methylestradiol,2TMS,isomer #1 | CC1(O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CC=C4C3CCC21C | 2792.7 | Standard polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 3014.0 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 3013.9 | Standard non polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | 2978.7 | Standard polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 3024.3 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 2968.6 | Standard non polar | 33892256 | 17alpha-Methylestradiol,1TBDMS,isomer #2 | CC1(O)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 3006.9 | Standard polar | 33892256 | 17alpha-Methylestradiol,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 3244.6 | Semi standard non polar | 33892256 | 17alpha-Methylestradiol,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 3303.9 | Standard non polar | 33892256 | 17alpha-Methylestradiol,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3CCC21C | 3038.3 | Standard polar | 33892256 |
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