Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:14:10 UTC |
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Update Date | 2022-03-07 02:55:34 UTC |
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HMDB ID | HMDB0037966 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate |
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Description | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate has been detected, but not quantified in, several different foods, such as herbal tea, teas (Camellia sinensis), black tea, common grapes (Vitis vinifera), and red tea. This could make ent-epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate. |
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Structure | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2 |
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Synonyms | Value | Source |
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ent-Epicatechin-(4a->8)-ent-epicatechin 3'-gallate | Generator | ent-Epicatechin-(4a->8)-ent-epicatechin 3'-gallic acid | Generator | ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallic acid | Generator | ent-Epicatechin-(4α->8)-ent-epicatechin 3'-gallate | Generator | ent-Epicatechin-(4α->8)-ent-epicatechin 3'-gallic acid | Generator | 3'-Galloylprocyanidin b2 | HMDB | Procyanidin dimer b2 3'-O-gallate | HMDB | 2-(3,4-Dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator | Procyanidin dimer b2 3'-gallic acid | Generator |
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Chemical Formula | C37H30O16 |
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Average Molecular Weight | 730.6245 |
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Monoisotopic Molecular Weight | 730.153384912 |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-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 | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2 |
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InChI Key | VLFKNLZNDSEVBZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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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 | Biflavonoids and polyflavonoids |
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Direct Parent | Biflavonoids and polyflavonoids |
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Alternative Parents | |
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Substituents | - B-type proanthocyanidin
- Bi- and polyflavonoid skeleton
- Proanthocyanidin
- Catechin gallate
- Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- 1-benzopyran
- Benzopyran
- Chromane
- Benzoate ester
- Pyrogallol derivative
- Benzoic acid or derivatives
- Benzenetriol
- Benzoyl
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- 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 | 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 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 - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ufr-0910030100-e20d24397f1be03f01d0 | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | 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 - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Positive-QTOF | splash10-01u0-0410940600-84fd0c8795f2f94c3d67 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Positive-QTOF | splash10-0pbi-0973511000-f32444d32cceab41049d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Positive-QTOF | splash10-0pb9-0591000000-13af03435350bd92a242 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Positive-QTOF | splash10-01u0-0410940600-84fd0c8795f2f94c3d67 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Positive-QTOF | splash10-0pbi-0973511000-f32444d32cceab41049d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Positive-QTOF | splash10-0pb9-0591000000-13af03435350bd92a242 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Negative-QTOF | splash10-004i-0400111900-b33f0250f2262c573215 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Negative-QTOF | splash10-0gdr-0923101100-be553c2837cd8db2ada8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Negative-QTOF | splash10-00or-0910000000-348b4a7941450eb97e6b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Negative-QTOF | splash10-004i-0400111900-b33f0250f2262c573215 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Negative-QTOF | splash10-0gdr-0923101100-be553c2837cd8db2ada8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Negative-QTOF | splash10-00or-0910000000-348b4a7941450eb97e6b | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Negative-QTOF | splash10-004i-0100070900-2c9e0d67ae4da90e6e70 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Negative-QTOF | splash10-0fb9-0900127400-b56d468d3f7c54ecadc1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Negative-QTOF | splash10-004i-0914405100-c00176d6246af3282467 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 10V, Positive-QTOF | splash10-01q9-0100254900-b5d62fdbd6b86d41e13d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 20V, Positive-QTOF | splash10-0unc-0940817600-b459c4f32288d81ea7fe | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3'-gallate 40V, Positive-QTOF | splash10-00di-0960354100-d15762f445632cba8f87 | 2021-09-25 | Wishart Lab | View Spectrum |
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