Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:38 UTC |
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Update date | 2019-11-26 03:13:46 UTC |
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Primary ID | FDB016774 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Prodelphinidin B3 |
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Description | Prodelphinidin b3 is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids 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''. Prodelphinidin b3 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Prodelphinidin b3 can be found in a number of food items such as broad bean, italian sweet red pepper, cucurbita (gourd), and green zucchini, which makes prodelphinidin b3 a potential biomarker for the consumption of these food products. |
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CAS Number | 110115-59-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C30H26O14 |
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IUPAC name | (2R,3S,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
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InChI Identifier | InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2 |
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InChI Key | RTEDIEITOBJPNI-UHFFFAOYSA-N |
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Isomeric SMILES | OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1 |
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Average Molecular Weight | 610.519 |
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Monoisotopic Molecular Weight | 610.13225554 |
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Classification |
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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
- Epigallocatechin
- Catechin
- 3'-hydroxyflavonoid
- Flavan-3-ol
- Hydroxyflavonoid
- 3-hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Flavan
- Chromane
- 1-benzopyran
- Benzopyran
- Benzenetriol
- Pyrogallol derivative
- Catechol
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 59.02%; H 4.29%; O 36.69% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]20D -146 (c, 0.05 in MeOH aq.) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0210980000-c1f8ae51d3afab5b7378 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0645920000-cf118f50982fe9ad7637 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002o-0690110000-7d7bf8ff0cdba3de3507 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0100290000-8266b1bc83f1c5cfcb30 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0921220000-9b2462cc181767bb7a8a | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0901000000-15bcb361ba549a2d50b1 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000290000-569e5cd826aaf0d0ee0b | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006t-0010690000-89c42448532da7a61a43 | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0902670000-dd37c53e6a95204bfb8c | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000090000-d0a28a905b0faeed4e65 | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00mo-0000390000-add39244d120b7c3f498 | 2021-10-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0adr-0330290000-e5196e15877872627ac1 | 2021-10-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 156 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | KTF13-L:KTF28-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | GALLOCATECHIN-(4ALPHA->8)-GALLOCATECHIN|(+)-GALLOCATECHIN-(4-ALPHA-8)-GALLOCATECHIN|GALLOCATECHIN-(4,8)-GALLOCATECHIN|PRODELPHINIDIN-B-3-DIMER|PRODELPHINIDIN-B-3 |
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BIGG ID | Not Available |
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KNApSAcK ID | C00009116 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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