| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:45 UTC |
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| Update date | 2017-01-19 02:36:24 UTC |
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| FoodComEx ID | PC000443 |
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| FoodDB Record | FDB021978 |
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| Chemical Information |
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| Name | 17-Epiestriol |
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| Description | A hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at C3-beta, 16-alpha, and 17-beta position. Estriol is a major urinary estrogen. During pregnancy, large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol. [HMDB] |
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| CAS Number | 1228-72-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 16a-Hydroxy-17a-estradiol | hmdb | | 16a,17a-Estriol | hmdb | | 17-epi-Estriol | hmdb | | 17a-Estriol | hmdb | | Estra-1,3,5(10)-triene-3,16a,17a-triol | hmdb |
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| Chemical Formula | C18H24O3 |
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| IUPAC name | (13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol |
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| InChI Identifier | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18+/m1/s1 |
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| InChI Key | PROQIPRRNZUXQM-MAHASAQBSA-N |
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| Isomeric SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1C[C@@H](O)[C@H]2O |
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| Average Molecular Weight | 288.3814 |
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| Monoisotopic Molecular Weight | 288.172544634 |
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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
- 3-hydroxysteroid
- 17-hydroxysteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- Hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 5 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Toronto Research Chemicals | E586510 |
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