Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2008-09-16 08:17:26 UTC |
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Update Date | 2021-09-14 15:18:59 UTC |
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HMDB ID | HMDB0010349 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Estradiol-17alpha 3-D-glucuronoside |
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Description | Estradiol-17alpha 3-D-glucuronoside, also known as 17alpha-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. Thus, estradiol-17alpha 3-D-glucuronoside is considered to be a steroid conjugate lipid molecule. Estradiol-17alpha 3-D-glucuronoside is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 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+/m1/s1 |
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Synonyms | Value | Source |
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17alpha-Estradiol 3-glucuronide | ChEBI | 17a-Estradiol 3-glucuronide | Generator | 17Α-estradiol 3-glucuronide | Generator | Estradiol-17a 3-D-glucuronoside | Generator | Estradiol-17α 3-D-glucuronoside | Generator | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid | HMDB | 17a-Estradiol 3-glucosiduronate | HMDB | 17a-Estradiol 3-glucosiduronic acid | HMDB | 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronate | HMDB | 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-D-glucopyranosiduronic acid | HMDB | 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronate | HMDB | 17a-Hydroxyestra-1,3,5(10)-trien-3-yl b-delta-glucopyranosiduronic acid | HMDB | 17alpha-Estradiol 3-glucosiduronate | HMDB | 17alpha-Estradiol 3-glucosiduronic acid | HMDB | 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate | HMDB | 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid | HMDB | 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronate | HMDB | 17alpha-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid | HMDB | Estradiol-17a 3-delta-glucuronoside | HMDB | Estradiol-17alpha 3-delta-glucuronoside | HMDB | Estradiol-17alpha 3-D-glucuronoside | ChEBI | 17Α-estradiol 3-glucosiduronate | Generator | 17Α-estradiol 3-glucosiduronic acid | 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-{[(1S,10R,11S,14R,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 | 17α-estradiol 3-glucuronide |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 |
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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+/m1/s1 |
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InChI Key | MUOHJTRCBBDUOW-FNUZHIFDSA-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 | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #1 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3872.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #2 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3866.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #3 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3873.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #4 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3869.8 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TMS,isomer #5 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3824.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #1 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3813.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #10 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3843.1 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #2 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3844.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #3 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3851.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #4 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3851.1 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #5 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3841.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #6 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3855.0 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #7 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3860.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #8 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3834.2 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TMS,isomer #9 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3860.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #1 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3836.9 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #10 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3860.2 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #2 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3826.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #3 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3831.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #4 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3861.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #5 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3855.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #6 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3857.8 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #7 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3850.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #8 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3856.1 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TMS,isomer #9 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3869.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #1 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3860.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #2 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3866.9 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #3 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3875.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #4 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3890.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,4TMS,isomer #5 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O | 3878.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,5TMS,isomer #1 | C[C@]12CC[C@@H]3C4=CC=C(O[C@@H]5O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@H]2O[Si](C)(C)C | 3878.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)=CC=C4[C@H]3CC[C@@]21C | 4115.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O | 4118.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O | 4125.1 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 4114.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O | 4098.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O | 4323.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4341.0 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O | 4329.0 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@H]1O | 4342.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 4335.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4336.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4332.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4332.2 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4333.0 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4338.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4542.3 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4533.7 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4535.1 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4535.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4534.5 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4530.9 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4531.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4556.4 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4530.6 | Semi standard non polar | 33892256 | Estradiol-17alpha 3-D-glucuronoside,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=C3C(=C2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@H]3O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 4536.0 | Semi standard non polar | 33892256 |
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