Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:39:05 UTC |
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Update Date | 2022-03-07 02:57:10 UTC |
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HMDB ID | HMDB0041731 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Equol 4'-O-glucuronide |
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Description | Equol 4'-O-glucuronide belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on Equol 4'-O-glucuronide. |
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Structure | O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}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-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(3S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]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=C(C=C2)[C@H]2COC3=CC(O)=CC=C3C2)O[C@@H]([C@H]1O)C(O)=O |
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InChI Identifier | InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)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 | VIKIIYUHWNDRNI-LVEHSUOCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. |
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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 | Flavans |
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Direct Parent | Catechin gallates |
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Alternative Parents | |
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Substituents | - Catechin gallate
- Flavonoid o-glycoside
- Epigallocatechin
- Flavonoid-7-o-glycoside
- 5-hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- O-glucuronide
- 1-o-glucuronide
- Glucuronic acid or derivatives
- Gallic acid or derivatives
- M-hydroxybenzoic acid ester
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- Chromane
- Benzoate ester
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- Benzoic acid or derivatives
- Phenol ether
- Resorcinol
- Benzoyl
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Beta-hydroxy acid
- Phenol
- Monosaccharide
- Hydroxy acid
- Oxane
- Dicarboxylic acid or derivatives
- Pyran
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Ether
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Carbonyl group
- 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 4'-O-glucuronide,1TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O | 3689.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TMS,isomer #2 | C[Si](C)(C)O[C@H]1[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3705.7 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)COC2=C1 | 3660.1 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O | 3693.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3696.4 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@@H]1O[Si](C)(C)C | 3637.8 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3648.2 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)COC2=C1 | 3623.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3631.1 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #4 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C | 3635.2 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #5 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)COC2=C1 | 3635.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3640.0 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #7 | C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@H]1O | 3639.1 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #8 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | 3644.6 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TMS,isomer #9 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)COC2=C1 | 3623.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #1 | C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C | 3597.0 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #10 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3629.6 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3608.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 3631.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3624.1 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #5 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 3623.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #6 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3606.8 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #7 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O | 3636.6 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #8 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 3630.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TMS,isomer #9 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3615.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TMS,isomer #1 | C[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 3626.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TMS,isomer #2 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3591.9 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TMS,isomer #3 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O | 3624.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TMS,isomer #4 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3617.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TMS,isomer #5 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C | 3624.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,5TMS,isomer #1 | C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C | 3632.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O | 3969.0 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O | 3987.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)COC2=C1 | 3954.4 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O | 3969.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | 4000.4 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@@H]1O[Si](C)(C)C(C)(C)C | 4129.7 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4178.6 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4181.0 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4161.3 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C | 4121.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4188.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4174.9 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O | 4134.9 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | 4182.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4168.0 | Semi standard non polar | 33892256 | Equol 4'-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=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C | 4251.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4342.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4276.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4326.9 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4332.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4317.1 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4273.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O | 4352.2 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4338.3 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,3TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4311.0 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H](C3=CC=C(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)C=C3)COC2=C1 | 4444.7 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O)=CC=C4C3)C=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 | 4417.4 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O | 4440.5 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C | 4432.8 | Semi standard non polar | 33892256 | Equol 4'-O-glucuronide,4TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC=C([C@H]3COC4=CC(O[Si](C)(C)C(C)(C)C)=CC=C4C3)C=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C | 4479.3 | Semi standard non polar | 33892256 |
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