| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:30:10 UTC |
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| Update Date | 2020-04-22 15:03:26 UTC |
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| BMDB ID | BMDB0000406 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 16-Ketoestradiol |
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| Description | 16-Ketoestradiol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 16-ketoestradiol is considered to be a steroid. Based on a literature review a significant number of articles have been published on 16-Ketoestradiol. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 16-oxo-17beta-Estradiol | Kegg | | 16-oxo-17b-Estradiol | Generator | | 16-oxo-17Β-estradiol | Generator | | 1,3,5(10)-Estratriene-3,17b-diol-16-one | HMDB | | 16-Keto-17b-estradiol | HMDB | | 16-Oxoestradiol | HMDB | | 16-Oxoestradiol-17b | HMDB | | 3,17b-Dihydroxyestra-1,3,5(10)-trien-16-one | HMDB | | 16-Ketoestradiol, (17beta)-isomer, 4-(14)C-labeled | HMDB | | 16-Ketoestradiol, (17alpha)-isomer | HMDB | | (17beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-one | 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,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one |
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| Traditional Name | 16-ketoestradiol |
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| CAS Registry Number | 566-75-6 |
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| SMILES | [H][C@@]12CC(=O)[C@H](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/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1 |
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| InChI Key | KJDGFQJCHFJTRH-YONAWACDSA-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
- Oxosteroid
- 17-hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic 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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| 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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