Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:14:27 UTC |
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Update Date | 2016-11-09 01:21:11 UTC |
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Accession Number | CHEM034809 |
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Identification |
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Common Name | 16alpha-Hydroxyestrone |
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Class | Small Molecule |
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Description | 16a-Hydroxyestrone, also known as 16a-hydroxyestrone or 16a-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, 16a-hydroxyestrone is considered to be a steroid lipid molecule. 16a-Hydroxyestrone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 16a-Hydroxyestrone participates in a number of enzymatic reactions, within cattle. In particular, 16a-Hydroxyestrone can be biosynthesized from estrone; which is catalyzed by the enzyme cytochrome P450 3A5. In addition, 16a-Hydroxyestrone can be converted into estriol through its interaction with the enzyme estradiol 17-beta-dehydrogenase 1. In cattle, 16a-hydroxyestrone is involved in the metabolic pathway called the estrone metabolism pathway. |
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Contaminant Sources | - FooDB Chemicals
- STOFF IDENT Compounds
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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16 alpha OHE | ChEBI | 3,16alpha-Dihydroxy-1,3,5(10)-estratrien-17-one | ChEBI | 3,16alpha-Dihydroxyestra-1,3,5(10)-trien-17-one | ChEBI | Estra-1,3,5(10)-triene-3,16alpha-diol-17-one | ChEBI | 16 a OHE | Generator | 16 Α ohe | Generator | 3,16a-Dihydroxy-1,3,5(10)-estratrien-17-one | Generator | 3,16Α-dihydroxy-1,3,5(10)-estratrien-17-one | Generator | 3,16a-Dihydroxyestra-1,3,5(10)-trien-17-one | Generator | 3,16Α-dihydroxyestra-1,3,5(10)-trien-17-one | Generator | Estra-1,3,5(10)-triene-3,16a-diol-17-one | Generator | Estra-1,3,5(10)-triene-3,16α-diol-17-one | Generator | 16 alpha-Hydroxyestrone | HMDB | 3,16a-Dihydroxy-estra-1,3,5(10)-trien-17-one | HMDB | 16 beta-Hydroxyestrone | HMDB | 16-alpha-Hydroxyestrone | HMDB | 16-Hydroxyestrone | HMDB |
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Chemical Formula | C18H22O3 |
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Average Molecular Mass | 286.366 g/mol |
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Monoisotopic Mass | 286.157 g/mol |
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CAS Registry Number | 566-76-7 |
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IUPAC Name | (1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one |
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Traditional Name | (1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one |
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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-QFXBJFAPSA-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-alpha-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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS) | splash10-0019-3941100000-3a930f8cc95b733c8653 | Spectrum | GC-MS | GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS) | splash10-0019-3941100000-3e52ec60bd9142c09b74 | Spectrum | GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0019-3941100000-3a930f8cc95b733c8653 | Spectrum | GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0019-3941100000-3e52ec60bd9142c09b74 | Spectrum | 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 | splash10-0gj1-1193300000-a36ac7539d25b407ca9f | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 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 | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-8269f9806e3a6460adb9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ks-0590000000-2d8e09d2baef368efec1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-0920000000-bce8e0246e58d9e59bbd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-fcaf0435bbf678a207f7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-48bccddc063fe7e2f998 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02di-0090000000-080f7d164203318ad338 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0000335 |
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FooDB ID | FDB021959 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | 2580 |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 103012 |
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ChEBI ID | 776 |
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PubChem Compound ID | 115116 |
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Kegg Compound ID | C05300 |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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