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 22:53:55 UTC |
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Update Date | 2022-03-07 02:55:26 UTC |
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HMDB ID | HMDB0037649 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,3'-Digalloylprodelphinidin B2 |
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Description | 3,3'-Digalloylprodelphinidin B2 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''. 3,3'-Digalloylprodelphinidin B2 has been detected, but not quantified in, several different foods, such as red tea, teas (Camellia sinensis), fruits, black tea, and herbal tea. This could make 3,3'-digalloylprodelphinidin B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3'-Digalloylprodelphinidin B2. |
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Structure | OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=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(O)=C1 InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2 |
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Synonyms | Value | Source |
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3-O-Galloylepigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate | HMDB | Rhodisin | HMDB | 8-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator | Prodelphinidin b2 3,3'-digallic acid | Generator |
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Chemical Formula | C44H34O22 |
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Average Molecular Weight | 914.7276 |
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Monoisotopic Molecular Weight | 914.154172772 |
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IUPAC Name | 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-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 | 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-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 | 86588-89-8 |
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SMILES | OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=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(O)=C1 |
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InChI Identifier | InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2 |
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InChI Key | OBAZBWUNTJYECH-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
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Catechin gallate
- Epigallocatechin
- Catechin
- Hydroxyflavonoid
- Flavan-3-ol
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- P-hydroxybenzoic acid alkyl ester
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Benzoic acid or derivatives
- Pyrogallol derivative
- Benzoyl
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 IndicesNot Available |
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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 - 3,3'-Digalloylprodelphinidin B2 10V, Positive-QTOF | splash10-0002-0300090413-2212333ef0741d44ae80 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Positive-QTOF | splash10-0zi3-0860792210-c2e728dad2420450fc7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Positive-QTOF | splash10-0zfr-0890210010-e8e4fe4da1e271952695 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Negative-QTOF | splash10-03di-0300000419-0cec9a519df9b3a9f37f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Negative-QTOF | splash10-016r-0904110731-98e247d05952e6c7a378 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Negative-QTOF | splash10-016r-0901000200-d6d3a73350debbbab7a9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Negative-QTOF | splash10-03di-0000000109-fd02fd29e76c20654988 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Negative-QTOF | splash10-03dv-0300010973-4501981fad5a6693c4ea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Negative-QTOF | splash10-004i-0901300170-217cc8bfa235cfea1751 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 10V, Positive-QTOF | splash10-00ks-0000004911-b9bb2485c9f0e908a5e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 20V, Positive-QTOF | splash10-0aor-0731900475-a6de84e6ee664f7a5b6e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Digalloylprodelphinidin B2 40V, Positive-QTOF | splash10-0pvl-0420030391-cf419cf1c773715cab01 | 2021-09-25 | Wishart Lab | View Spectrum |
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