Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 17:21:01 UTC |
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Update Date | 2021-09-23 17:21:01 UTC |
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HMDB ID | HMDB0302380 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | ent-Epigallocatechin 3-gallate |
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Description | Ent-epigallocatechin 3-gallate is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Ent-epigallocatechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epigallocatechin 3-gallate can be found in tea, which makes ent-epigallocatechin 3-gallate a potential biomarker for the consumption of this food product. |
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Structure | [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 |
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Synonyms | Value | Source |
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ent-Epigallocatechin 3-gallic acid | Generator |
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Chemical Formula | C22H18O11 |
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Average Molecular Weight | 458.3717 |
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Monoisotopic Molecular Weight | 458.084911418 |
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IUPAC Name | (2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 |
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InChI Key | WMBWREPUVVBILR-RXVVDRJESA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 SectionsPredicted Kovats Retention IndicesDerivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 10V, Positive-QTOF | splash10-052r-0920500000-a974f0f3117ff4b93e42 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 20V, Positive-QTOF | splash10-0fe0-0910100000-a2be3929b160816f337a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 40V, Positive-QTOF | splash10-0079-2900000000-c4f287a63df487615180 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 10V, Negative-QTOF | splash10-0a4i-0301900000-4bd59275b184970a157f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 20V, Negative-QTOF | splash10-066r-0916400000-8e2c614db7634a27ffdd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 40V, Negative-QTOF | splash10-00or-0900000000-236dc720968cdbf03811 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 10V, Positive-QTOF | splash10-0a4r-0262900000-13b8794854ac956a8124 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 20V, Positive-QTOF | splash10-052r-0944400000-29d2ad1c7cd03d5a8c4e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 40V, Positive-QTOF | splash10-0uy0-0912000000-5c2a2bf8c6513a2a4432 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 10V, Negative-QTOF | splash10-0aor-0902600000-2525680e976a7c94c338 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 20V, Negative-QTOF | splash10-0gdr-0920100000-4918a492fc537262ef82 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epigallocatechin 3-gallate 40V, Negative-QTOF | splash10-05p9-3905100000-1a0255528a320863806f | 2021-10-21 | Wishart Lab | View Spectrum |
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