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 22:53:50 UTC |
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Update Date | 2022-03-07 02:55:26 UTC |
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HMDB ID | HMDB0037648 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3'-Galloylprodelphinidin B2 |
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Description | 3'-Galloylprodelphinidin 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'-Galloylprodelphinidin B2 has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 3'-galloylprodelphinidin B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Galloylprodelphinidin B2. |
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Structure | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2 |
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Synonyms | Value | Source |
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Epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate | HMDB | 5,7-Dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator | Prodelphinidin b4 3'-gallic acid | Generator |
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Chemical Formula | C37H30O18 |
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Average Molecular Weight | 762.6233 |
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Monoisotopic Molecular Weight | 762.143214156 |
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IUPAC Name | 5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | 86588-88-7 |
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SMILES | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2 |
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InChI Key | JSBXKZFDEDBAQA-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
- Epigallocatechin
- Catechin
- 3'-hydroxyflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- P-hydroxybenzoic acid alkyl ester
- 1-benzopyran
- Benzoate ester
- Chromane
- Benzopyran
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Ether
- 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 - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TMS_1_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3'-Galloylprodelphinidin B2 GC-MS (TBDMS_1_11) - 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 - 3'-Galloylprodelphinidin B2 10V, Negative-QTOF | splash10-03di-0200102900-d49a9c6c950df827c014 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Negative-QTOF | splash10-014i-0915303300-47ea5b43cc6f319ce584 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Negative-QTOF | splash10-004i-0901000000-076d744c940076ae599f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Negative-QTOF | splash10-08fr-0101221900-0eacf7a59f5e8f623564 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Negative-QTOF | splash10-0j6u-0900011500-42cbf0c27ba174f42ee2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Negative-QTOF | splash10-004i-1910036600-b45ff1435b59be38e031 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Positive-QTOF | splash10-01ox-0300941600-95b24efb12b90bcfd50c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Positive-QTOF | splash10-0pdr-0883922000-930534b55617f125770e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Positive-QTOF | splash10-0pb9-0590001000-8bdf8a02c1e0241d626c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 10V, Positive-QTOF | splash10-03dv-0000353900-ec58fa3275832b9f4311 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 20V, Positive-QTOF | splash10-08g3-0533561900-79612262fd913b4a8ea6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3'-Galloylprodelphinidin B2 40V, Positive-QTOF | splash10-0j4r-0500908500-35d78f7bc12705d73ced | 2021-09-22 | Wishart Lab | View Spectrum |
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