| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:09:34 UTC |
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| Update Date | 2020-05-11 20:23:48 UTC |
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| BMDB ID | BMDB0004482 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 2-Methoxyestrone 3-glucuronide |
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| Description | 2-Methoxyestrone 3-glucuronide belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-Methoxyestrone 3-glucuronide exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. In cattle, 2-methoxyestrone 3-glucuronide is involved in the metabolic pathway called the estrone metabolism pathway. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 2-Methoxyestrone-3-glucuronide | HMDB | | 2-Methoxyestrone-3-glucuronoside | HMDB |
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| Chemical Formula | C24H32O8 |
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| Average Molecular Weight | 448.5061 |
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| Monoisotopic Molecular Weight | 448.209718 |
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| IUPAC Name | (1S,10R,11S,15S)-4-methoxy-15-methyl-5-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one |
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| Traditional Name | 2-methoxyestrone 3-glucuronide |
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| CAS Registry Number | 25577-70-2 |
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| SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O[C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@@]21[H] |
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| InChI Identifier | InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1 |
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| InChI Key | CLTGLDLWQUZPJU-OOJOVCNMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically 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 | Steroidal glycosides |
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| Alternative Parents | |
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| Substituents | - Steroidal glycoside
- Estrane-skeleton
- 17-oxosteroid
- Oxosteroid
- Phenolic glycoside
- Phenanthrene
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Anisole
- Alkyl aryl ether
- Monosaccharide
- Oxane
- Benzenoid
- Ketone
- Hemiacetal
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Ether
- Polyol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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 | - 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 | 254.5 °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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