Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:08:59 UTC |
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Update Date | 2016-11-09 01:18:52 UTC |
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Accession Number | CHEM029405 |
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Identification |
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Common Name | Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin |
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Class | Small Molecule |
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Description | Constituent of the fruit of Vaccinium macrocarpon (cranberry). Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin is found in fruits. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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Epicatechin-(4b->6)-epicatechin-(2b->7,4b->8)-epicatechin | Generator | Epicatechin-(4β->6)-epicatechin-(2β->7,4β->8)-epicatechin | Generator |
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Chemical Formula | C45H36O18 |
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Average Molecular Mass | 864.757 g/mol |
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Monoisotopic Mass | 864.190 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
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Traditional Name | 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
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SMILES | OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O |
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InChI Identifier | InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2 |
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InChI Key | SSOWHRNCDFFKAK-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 | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0292-0211003490-f40e2800ee162693329e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r5-0600084940-c2014724ebb530c36f76 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0910020110-8159217f4a14a06333d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0111000290-14f0e1f3d1b46e11e789 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w2j-0920140450-d45ea33b8b96cf6db20b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002r-0960100000-8c69407a1062205d124a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000090-337930111bacd434d3e3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000000590-5ceefab6afee18325d0b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ti-0120000940-8209959318b1d5a284ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0000000390-07cb5f550a83e1aa110b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-0000070690-f679cb9cbed6d4951a51 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05i9-0900010560-f46a9f3c7be0a2afe1c4 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0035504 |
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FooDB ID | FDB014194 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 14015928 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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