Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 21:13:27 UTC |
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Update Date | 2021-09-23 21:13:27 UTC |
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HMDB ID | HMDB0302859 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Estrogen |
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Description | diethylstilbestrol, also known as DES or distilbene, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on diethylstilbestrol. |
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Structure | CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ |
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Synonyms | Value | Source |
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(e)-3,4-Bis(4-hydroxyphenyl)-3-hexene | ChEBI | (e)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol | ChEBI | 4,4'-Dihydroxy-alpha,beta-diethylstilbene | ChEBI | alpha,Alpha'-diethyl-(e)-4,4'-stilbenediol | ChEBI | DES | ChEBI | Diethylstilbestrolum | ChEBI | Dietilestilbestrol | ChEBI | Distilbene | ChEBI | trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol | ChEBI | trans-Diethylstilbesterol | ChEBI | trans-Diethylstilbestrol | ChEBI | trans-Diethylstilboesterol | ChEBI | Stilbestrol | Kegg | 4,4'-Dihydroxy-a,b-diethylstilbene | Generator | 4,4'-Dihydroxy-α,β-diethylstilbene | Generator | a,Alpha'-diethyl-(e)-4,4'-stilbenediol | Generator | Α,alpha'-diethyl-(e)-4,4'-stilbenediol | Generator | Agostilben | MeSH | Apstil | MeSH | Diethylstilbestrol, (Z)-isomer | MeSH | Diethylstilbestrol, disodium salt | MeSH | Distilbène | MeSH | Estrogen, stilbene | MeSH | Stilbene estrogen | MeSH | Tampovagan | MeSH | co Pharma brand OF diethylstilbestrol | MeSH | Gerda brand OF diethylstilbestrol | MeSH | APS brand OF diethylstilbestrol | MeSH | CO-Pharma brand OF diethylstilbestrol | MeSH |
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Chemical Formula | C18H20O2 |
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Average Molecular Weight | 268.356 |
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Monoisotopic Molecular Weight | 268.146329884 |
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IUPAC Name | 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol |
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Traditional Name | estrogen |
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CAS Registry Number | Not Available |
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SMILES | CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ |
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InChI Key | RGLYKWWBQGJZGM-ISLYRVAYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Stilbenes |
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Sub Class | Not Available |
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Direct Parent | Stilbenes |
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Alternative Parents | |
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Substituents | - Stilbene
- Phenylpropane
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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 SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 10V, Positive-QTOF | splash10-014i-0290000000-f2a65d0f5428a0bf0096 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 20V, Positive-QTOF | splash10-0159-0690000000-6b39aa057a8cb6eb1def | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 40V, Positive-QTOF | splash10-001i-2950000000-4f5e80bdea64d9365cc7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 10V, Negative-QTOF | splash10-014i-0090000000-9bda79387111e5798094 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 20V, Negative-QTOF | splash10-014i-0090000000-7c62326707d11881c098 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 40V, Negative-QTOF | splash10-00ll-2490000000-de50c09ba9f659d1b047 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 10V, Positive-QTOF | splash10-014r-0890000000-ce8b26781cf43b806840 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 20V, Positive-QTOF | splash10-00kr-0930000000-ff4502b2ae61ffdf7a9a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 40V, Positive-QTOF | splash10-052p-1950000000-6890970b5e5ae4ffaf87 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 10V, Negative-QTOF | splash10-014i-0090000000-e89c3535f3d6cda6ed7d | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 20V, Negative-QTOF | splash10-0ap0-0190000000-93dd0c6a4d49918f7fc7 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Estrogen 40V, Negative-QTOF | splash10-0300-0790000000-15fa3a704fd6a8d70eab | 2021-10-21 | Wishart Lab | View Spectrum |
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