| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 11:54:49 UTC |
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| Update date | 2018-05-04 14:26:13 UTC |
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| FoodComEx ID | PC001166 |
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| FoodDB Record | FDB023787 |
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| Chemical Information |
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| Name | 4-Hydroxyestradiol |
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| Description | A human metabolite taken as a putative food compound of mammalian origin [HMDB] |
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| CAS Number | 5976-61-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,3,5[10]-estratriene-3,4,17beta-triol | hmdb | | 3,4,17beta-estriol | hmdb | | 3,4,17beta-trihydroxy-1,3,5[10]-estratriene | hmdb | | 4-hydroxy-17beta-estradiol | hmdb | | 4-hydroxy-estradiol | hmdb | | 4-hydroxyestradiol | hmdb | | 4-hydroxyestradiol-17 beta | hmdb | | 4-Hydroxyestradiol-17beta | hmdb | | 4-OH-Estradiol | hmdb | | 4,17 Dihydroxy estradiol | HMDB | | 4OHE2 | hmdb |
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| Chemical Formula | C18H24O3 |
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| IUPAC name | (14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol |
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| InChI Identifier | InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1 |
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| InChI Key | QOZFCKXEVSGWGS-JNYWYMJGSA-N |
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| Isomeric SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CC[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
- 4-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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| 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 | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | unknown |
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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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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| Toronto Research Chemicals | H941895 |
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