| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:19 UTC |
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| Update Date | 2020-05-11 20:24:56 UTC |
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| BMDB ID | BMDB0010322 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 17-alpha-estradiol-3-glucuronide |
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| Description | 17-alpha-Estradiol-3-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. Based on a literature review very few articles have been published on 17-alpha-Estradiol-3-glucuronide. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 17-a-Estradiol-3-glucuronide | Generator | | 17-Α-estradiol-3-glucuronide | Generator |
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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 | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=C4)C1CC[C@@H]2O |
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| InChI Identifier | InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14?,15?,16?,17-,18-,19-,20+,21-,23+,24-/m0/s1 |
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| InChI Key | MUOHJTRCBBDUOW-RNFKDHMMSA-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
- Estrane-skeleton
- Hydroxysteroid
- 17-hydroxysteroid
- Fatty acyl glycoside
- Phenolic glycoside
- Fatty acyl glycoside of mono- or disaccharide
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Tetralin
- Beta-hydroxy acid
- Fatty acyl
- Pyran
- Benzenoid
- Oxane
- Monosaccharide
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Monocarboxylic acid or derivatives
- Oxacycle
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen 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 | 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 | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-05o0-8117900000-9189a21b6ed1ceada138 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0udj-3241239000-0a4cbe77c8114e3caf5b | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05aj-0190800000-0169a74c505ba35b8d52 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0190100000-ee17d0e62db863115f15 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-1790000000-cfbd3a992d3d5f84b746 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fdk-1251900000-1ec925ccac5515788fc2 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-1291200000-d4d7a6e72daa5a090ad5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-3190000000-957b40de6016e046a6e9 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0100900000-a0e0dbeb919a7e012424 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fk9-1090100000-08bfe54cb02941b9ae3e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pi0-4091200000-037a759d3377ca318db0 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052b-0070900000-542a682c3d30c4a2cbdb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-0246900000-e88d40de0d5b8ffb48d1 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0c01-1952100000-ba3965e3b50510cc1509 | View in MoNA |
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