Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2019-10-07 16:30:03 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240433 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Enterolactone 3''-glucuronide |
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Description | Enterolactone 3''-glucuronide belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Enterolactone 3''-glucuronide. |
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Structure | [H][C@@]1(CC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1 InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1 |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylate | HMDB | Enterolactone 3’’-glucuronide | HMDB | Enterolactone glucuronide | HMDB | Enterolactone monoglucuronide | HMDB | Enterolactone 3''-glucuronide | HMDB |
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Chemical Formula | C24H26O10 |
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Average Molecular Weight | 474.462 |
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Monoisotopic Molecular Weight | 474.152597037 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC(O)=CC=C3)=C2)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1 |
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InChI Key | YPASCVZALRQWQG-NBSJFAFNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Dibenzylbutyrolactone
- Furanoid lignan
- 9,9p-epoxylignan
- Tetrahydrofuran lignan
- Lignan lactone
- Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Beta-hydroxy acid
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 207.274 | 30932474 | DeepCCS | [M-H]- | 204.905 | 30932474 | DeepCCS | [M-2H]- | 238.143 | 30932474 | DeepCCS | [M+Na]+ | 213.121 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Enterolactone 3''-glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O | 3908.9 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3912.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1 | 3957.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O | 3923.7 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3905.4 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #1 | C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C | 3855.1 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3872.1 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C1 | 3900.0 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3834.8 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 3868.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C1 | 3897.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3844.5 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 3863.5 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3902.0 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TMS,isomer #9 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)=C1 | 3910.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 3838.9 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3887.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3813.4 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C1 | 3867.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3862.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)=C1 | 3889.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3831.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3865.1 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)=C1 | 3884.7 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3828.8 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)=C1 | 3856.5 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3830.0 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3841.9 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3856.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3865.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3846.4 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O | 4143.9 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 4149.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)=C1 | 4194.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O | 4151.5 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 4146.1 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 4290.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4326.7 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C1 | 4360.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4294.8 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4302.9 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1 | 4358.7 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4302.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4298.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O | 4356.8 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)=C1 | 4359.7 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 4446.0 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4540.6 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4444.8 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1 | 4502.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4512.4 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)=C1 | 4508.2 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4457.0 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4528.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC=CC(C[C@@H]2C(=O)OC[C@H]2CC2=CC=CC(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)=C1 | 4513.3 | Semi standard non polar | 33892256 | Enterolactone 3''-glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=CC(C[C@@H]3COC(=O)[C@H]3CC3=CC=CC(O)=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4479.2 | Semi standard non polar | 33892256 |
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