| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-10 17:03:19 UTC |
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| Update Date | 2020-04-22 18:56:52 UTC |
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| BMDB ID | BMDB0096230 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Estradiol acetate glucuronide |
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| Description | Estradiol acetate glucuronide belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Estradiol acetate glucuronide 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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| Estradiol acetic acid glucuronide | Generator |
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| Chemical Formula | C26H34O9 |
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| Average Molecular Weight | 490.5428 |
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| Monoisotopic Molecular Weight | 490.220282686 |
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| IUPAC Name | 6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | 6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C |
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| InChI Identifier | InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32) |
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| InChI Key | UJWWCALEXRYEBV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. |
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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 | Steroidal glycosides |
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| Direct Parent | Steroid glucuronide conjugates |
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| Alternative Parents | |
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| Substituents | - Steroid-glucuronide-skeleton
- Steroid ester
- Estrane-skeleton
- Fatty acyl glycoside
- Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Alkyl glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Tetralin
- Beta-hydroxy acid
- Fatty acyl
- Benzenoid
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Monosaccharide
- Hydroxy acid
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Organoheterocyclic compound
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | |
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| Physical Properties |
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| State | Not Available |
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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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