Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:39:09 UTC |
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Update Date | 2022-03-07 02:57:10 UTC |
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HMDB ID | HMDB0041732 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Equol 7-O-glucuronide |
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Description | Equol 7-O-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on Equol 7-O-glucuronide. |
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Structure | O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C[C@H](CO3)C3=CC=C(O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1 |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate | HMDB |
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Chemical Formula | C21H22O9 |
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Average Molecular Weight | 418.394 |
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Monoisotopic Molecular Weight | 418.126382302 |
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IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}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=C3C[C@H](COC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1 |
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InChI Key | XDPLKWRSVXUQBN-LVEHSUOCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid-7-O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-7-o-glucuronide
- Flavonoid-7-o-glycoside
- Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromane
- Benzopyran
- 1-benzopyran
- Catechol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Phenol
- Monosaccharide
- Monocyclic benzene moiety
- Pyran
- Hydroxy acid
- Oxane
- Benzenoid
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Equol 7-O-glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O | 3659.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3673.6 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2)C=C1 | 3677.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O | 3668.6 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3674.7 | Semi standard non polar | 33892256 | Equol 7-O-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=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C | 3619.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3637.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2)C=C1 | 3641.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3602.8 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 3619.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2)C=C1 | 3652.0 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3624.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 3627.2 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3650.1 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TMS,isomer #9 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2)C=C1 | 3637.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 3586.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3636.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3571.3 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2)C=C1 | 3645.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3633.8 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=CC=C3C2)C=C1 | 3638.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3570.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3644.0 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=CC=C3C2)C=C1 | 3649.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3583.1 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=CC=C3C2)C=C1 | 3635.3 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3572.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3630.6 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3627.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3636.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3641.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O | 3940.6 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3954.3 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC=C3C2)C=C1 | 3978.0 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O | 3940.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3963.3 | Semi standard non polar | 33892256 | Equol 7-O-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=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 4122.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4161.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=CC=C3C2)C=C1 | 4204.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4135.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4115.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=C1 | 4211.8 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4157.8 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4126.5 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O | 4200.0 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=CC=C3C2)C=C1 | 4193.2 | Semi standard non polar | 33892256 | Equol 7-O-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=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 4259.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4366.0 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4274.3 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=C1 | 4351.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4358.9 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[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]4O)=CC=C3C2)C=C1 | 4342.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4274.1 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4372.1 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=C1 | 4364.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4308.7 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[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]4O[Si](C)(C)C(C)(C)C)=CC=C3C2)C=C1 | 4482.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4402.1 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4475.4 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4465.3 | Semi standard non polar | 33892256 | Equol 7-O-glucuronide,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C3C[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)COC3=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4512.9 | Semi standard non polar | 33892256 |
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