| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-10-03 18:04:57 UTC |
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| Update Date | 2020-04-22 15:40:19 UTC |
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| BMDB ID | BMDB0010354 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 16-alpha,17-beta-estriol 17-beta-D-glucuronide |
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| Description | 16-alpha,17-beta-Estriol 17-beta-D-glucuronide, also known as 16-α,17-β-estriol 17-β-D-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. Based on a literature review a significant number of articles have been published on 16-alpha,17-beta-Estriol 17-beta-D-glucuronide. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 16-a,17-b-Estriol 17-b-D-glucuronide | Generator | | 16-Α,17-β-estriol 17-β-D-glucuronide | Generator | | Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 17-D-glucuronide | HMDB | | Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 17-D-glucuronoside | HMDB | | Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 17-delta-glucuronide | HMDB | | Estra-1,3,5(10)-triene-3,16alpha,17beta-triol 17-delta-glucuronoside | HMDB | | Estriol 17beta-(beta-D-glucuronide) | HMDB | | Estriol 17beta-(beta-delta-glucuronide) | HMDB | | Estriol 17beta-monoglucuronide | HMDB |
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| Chemical Formula | C24H32O9 |
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| Average Molecular Weight | 464.5055 |
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| Monoisotopic Molecular Weight | 464.204632622 |
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| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| Traditional Name | (2S,3S,4S,5R,6S)-6-{[(1S,10R,11S,13R,14R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
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| CAS Registry Number | 7219-89-8 |
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| SMILES | [H][C@@]12C[C@@H](O)[C@H](O[C@@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=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/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 |
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| InChI Key | CZGFLAQOJPXVRV-JRSYHJKYSA-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
- Estrogen-skeleton
- 3-hydroxysteroid
- Estrane-skeleton
- Hydroxysteroid
- 16-alpha-hydroxysteroid
- 16-hydroxysteroid
- 1-o-glucuronide
- O-glucuronide
- Phenanthrene
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Tetralin
- Beta-hydroxy acid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Monocarboxylic acid or derivatives
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
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