Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2020-02-26 21:22:03 UTC |
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HMDB ID | HMDB0000313 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 16b-Hydroxyestrone |
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Description | 16b-Hydroxyestrone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 16b-hydroxyestrone is considered to be a steroid lipid molecule. 16b-Hydroxyestrone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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(16beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-one | ChEBI | 16-Hydroxyestrone | ChEBI | 3,16-Dihydroxyestra-1,3,5(10)-trien-17-one | ChEBI | 3,16beta-Dihydroxy-estra-1,3,5(10)-trien-17-one | ChEBI | (16b)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-one | Generator | (16Β)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one | Generator | 3,16b-Dihydroxy-estra-1,3,5(10)-trien-17-one | Generator | 3,16Β-dihydroxy-estra-1,3,5(10)-trien-17-one | Generator | 16alpha-Hydroxyestrone | HMDB | 16beta-Hydroxyestrone | HMDB | 3,16-Dihydroxy-estra-1,3,5(10)-trien-17-one | HMDB | 16 alpha-Hydroxyestrone | HMDB | 16 beta-Hydroxyestrone | HMDB | 16-alpha-Hydroxyestrone | HMDB |
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Chemical Formula | C18H22O3 |
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Average Molecular Weight | 286.3655 |
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Monoisotopic Molecular Weight | 286.15689457 |
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IUPAC Name | (1S,10R,11S,13S,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one |
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Traditional Name | 16 α-hydroxyestrone |
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CAS Registry Number | 966-06-3 |
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SMILES | [H][C@@]12C[C@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 |
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InChI Identifier | InChI=1S/C18H22O3/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/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1 |
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InChI Key | WPOCIZJTELRQMF-LFRCEIEQSA-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
- 17-oxosteroid
- Oxosteroid
- 16-beta-hydroxysteroid
- 16-hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carbonyl group
- Organooxygen compound
- Alcohol
- 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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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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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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-2690000000-4da4066a9998d4bb7152 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-016r-3279600000-35209b189461208c9804 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-ea49b0e7c1a26f8807b3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ap0-0490000000-7a9632ca2f7369b28ad3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-7980000000-f674402195ec376faeb7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-91f32a5e866ea149a4a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-f8524ff8a5fae66251ad | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02dl-1090000000-5ac386a35fc2bb3cc1f0 | Spectrum |
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