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 23:14:05 UTC |
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Update Date | 2022-03-07 02:55:34 UTC |
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HMDB ID | HMDB0037965 |
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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, also known as 3-galloylprocyanidin B1 or procyanidin dimer B1 3-O-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, fruits. 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 | OC1CC2=C(O)C=C(O)C(C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,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 b1 | HMDB | Procyanidin dimer b1 3-O-gallate | HMDB | 2-(3,4-Dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | HMDB |
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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)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-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)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-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 | OC1CC2=C(O)C=C(O)C(C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2 |
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InChI Key | BXWABJPTCUDBMM-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 | |
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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 | splash10-0w4i-0900030100-12cb7c59426319aa7026 | 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 | splash10-0in9-0610390800-81623953ceca8f3ecad3 | 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 | splash10-0pb9-0953821100-fcafbea2f9d2cea070e6 | 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 | splash10-0udl-0972010000-8a5bb4d6b0534651ba29 | 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 | splash10-0in9-0610390800-81623953ceca8f3ecad3 | 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 | splash10-0pb9-0953821100-fcafbea2f9d2cea070e6 | 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 | splash10-0udl-0972010000-8a5bb4d6b0534651ba29 | 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 | splash10-0in9-0610390800-81623953ceca8f3ecad3 | 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 | splash10-0pb9-0953821100-fcafbea2f9d2cea070e6 | 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 | splash10-0udl-0972010000-8a5bb4d6b0534651ba29 | 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-0400020900-15c1d892670c625835a7 | 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 | splash10-0fbi-0920012100-f4b930a3016c013db44a | 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-0911000000-9862fd11a465aba5dcb1 | 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-0400020900-15c1d892670c625835a7 | 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 | splash10-0fbi-0920012100-f4b930a3016c013db44a | 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-0911000000-9862fd11a465aba5dcb1 | 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-0400020900-15c1d892670c625835a7 | 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 | splash10-0fbi-0920012100-f4b930a3016c013db44a | 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-0911000000-9862fd11a465aba5dcb1 | 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, Positive-QTOF | splash10-01q9-0000055900-69200b3149e105acda09 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate 20V, Positive-QTOF | splash10-03e9-0270296600-9e0babdd1c35a0ce1e26 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ent-Epicatechin-(4alpha->8)-ent-epicatechin 3-gallate 40V, Positive-QTOF | splash10-00fr-0710429300-7da74180b8fdfb5ef0ae | 2021-09-21 | 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-0000000900-5e3d27c2e8bbd5f10b36 | 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, Negative-QTOF | splash10-01t9-0200219800-b4f0b4cc80916da286df | 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, Negative-QTOF | splash10-004u-2310139200-40fe53c1160e4950297c | 2021-09-25 | Wishart Lab | View Spectrum |
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