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 03:38:59 UTC |
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Update Date | 2022-03-07 02:57:10 UTC |
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HMDB ID | HMDB0041730 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide |
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Description | (-)-Epigallocatechin 3-gallate 7-glucoside 4"-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 (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide. |
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Structure | OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6,19-20,22-28,30,33-47H,7-8H2,(H,48,49)/t19-,20-,22-,23+,24+,25+,26-,27-,28-,30+,33-,34-/m1/s1 |
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Synonyms | Value | Source |
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(-)-Epigallocatechin 3-gallic acid 7-glucoside 4"-glucuronide | Generator | Epigallocatechin 3-O-gallate-7-O-glucoside-4"-O-glucuronide | HMDB | (2S,3S,4S,5R,6S)-6-[2,6-Dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | Epigallocatechin 3-gallic acid 7-glucoside 4"-glucuronide | HMDB |
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Chemical Formula | C34H36O22 |
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Average Molecular Weight | 796.6364 |
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Monoisotopic Molecular Weight | 796.169822836 |
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IUPAC Name | (2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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Traditional Name | (2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6,19-20,22-28,30,33-47H,7-8H2,(H,48,49)/t19-,20-,22-,23+,24+,25+,26-,27-,28-,30+,33-,34-/m1/s1 |
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InChI Key | MEJVQGMMZHEGNA-GIVLKYJESA-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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_12) - 70eV, Positive | Not Available | 2021-10-19 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Positive-QTOF | splash10-0ufr-0323309500-8f1340bf8b927db7c2ec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Positive-QTOF | splash10-0ab9-0920605000-3ac775839b7da2af3a12 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Positive-QTOF | splash10-059i-0910200000-c2f9ccc48b8870186516 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Negative-QTOF | splash10-00mk-0301117900-487f53119aae660842ce | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Negative-QTOF | splash10-017i-1402419500-390772b31ff5c9f84275 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Negative-QTOF | splash10-0a4v-6722942000-7c82560456ec9af477d1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Negative-QTOF | splash10-0f92-0803001900-b0ffafa23d20f87256b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Negative-QTOF | splash10-05rs-4137009500-5cb4597d08348dc28e19 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Negative-QTOF | splash10-0a4i-3100902100-3f506bf27c32979d5d42 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Positive-QTOF | splash10-0g29-0200309600-1da8e30ee75911a29e07 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Positive-QTOF | splash10-0a4i-0400709300-35f8f593664d023ede39 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Positive-QTOF | splash10-000e-8902303200-81d18a520bb9c4ed73f2 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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