| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:29:31 UTC |
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| Update Date | 2020-05-11 20:36:53 UTC |
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| BMDB ID | BMDB0000372 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 16-Oxoestrone |
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| Description | 16-Oxoestrone 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 significant number of articles have been published on 16-Oxoestrone. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 16-Ketoestrone | HMDB | | 3-Hydroxy-1,3,5(10)-estratriene-16,17-dione | HMDB |
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| Chemical Formula | C18H20O3 |
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| Average Molecular Weight | 284.3496 |
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| Monoisotopic Molecular Weight | 284.141244506 |
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| IUPAC Name | (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione |
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| Traditional Name | (15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-13,14-dione |
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| CAS Registry Number | 1228-73-5 |
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| SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(=O)C2=O |
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| InChI Identifier | InChI=1S/C18H20O3/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/h3,5,8,13-15,19H,2,4,6-7,9H2,1H3/t13?,14?,15?,18-/m0/s1 |
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| InChI Key | ANPHVANSJXDRTP-VLVBFLKRSA-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
- Hydroxysteroid
- 16-oxosteroid
- 17-oxosteroid
- Oxosteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Ketone
- Cyclic ketone
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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| 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 | 231 - 235 °C | 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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