| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:19:16 UTC |
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| Update Date | 2020-04-22 15:16:33 UTC |
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| BMDB ID | BMDB0005896 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4-hydroxyestradiol |
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| Description | 4-Hydroxyestradiol, also known as 3,4,17beta-estriol or 4OHE2, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. 4-Hydroxyestradiol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | 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 | | 4,17 Dihydroxy estradiol | HMDB | | 4-Hydroxy-17beta-estradiol | HMDB | | 4-Hydroxy-estradiol | HMDB | | 4-Hydroxyestradiol-17 beta | HMDB | | 4-Hydroxyestradiol-17beta | HMDB | | 4-OH-Estradiol | HMDB | | 4OHE2 | HMDB | | 4-Hydroxyestradiol-17 alpha | MeSH | | 4-Hydroxyestradiol | MeSH |
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| Chemical Formula | C18H24O3 |
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| Average Molecular Weight | 288.3814 |
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| Monoisotopic Molecular Weight | 288.172544634 |
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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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| Traditional 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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| CAS Registry Number | 5976-61-4 |
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| SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CC[C@@H]2O |
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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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| 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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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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