Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:21:19 UTC |
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Update Date | 2016-11-09 01:17:47 UTC |
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Accession Number | CHEM023894 |
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Identification |
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Common Name | Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin |
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Class | Small Molecule |
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Description | Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin 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''. Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin can be found in lingonberry, which makes epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin a potential biomarker for the consumption of this food product. |
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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-(2b->7,4b->8)-epicatechin-(4b->8)-epicatechin-(4b->6)-catechin | Generator | Epicatechin-(2β->7,4β->8)-epicatechin-(4β->8)-epicatechin-(4β->6)-catechin | Generator |
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Chemical Formula | C60H48O24 |
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Average Molecular Mass | 1153.009 g/mol |
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Monoisotopic Mass | 1152.254 g/mol |
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CAS Registry Number | 114637-80-8 |
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IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-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 | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-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 | O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C2O |
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InChI Identifier | InChI=1S/C60H48O24/c61-23-13-33(70)42-40(14-23)83-60(22-4-8-28(65)32(69)12-22)59(79)50(42)47-41(84-60)18-37(74)46-49(53(78)56(82-58(46)47)21-3-7-27(64)31(68)11-21)45-35(72)16-34(71)44-48(52(77)55(81-57(44)45)20-2-6-26(63)30(67)10-20)43-36(73)17-39-24(51(43)76)15-38(75)54(80-39)19-1-5-25(62)29(66)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49-,50+,52+,53+,54+,55+,56+,59+,60-/m0/s1 |
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InChI Key | MXENSMNZEQDMKS-NPOLXKJOSA-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 | - C-type proanthocyanidin
- B-type proanthocyanidin
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Catechin gallate
- Catechin
- Hydroxyflavonoid
- Flavan-3-ol
- 3'-hydroxyflavonoid
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Flavan
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Pyrogallol derivative
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Catechol
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Ether
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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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 | splash10-0udr-3900000005-c7c85c78de636fcd3a56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0m1i-6600000097-51f9be73d3905bee2234 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1900000012-643c9a28170f5ff168a2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000011-838af063dfe3b4d97d51 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fc9-3930120100-784d37ba4cab99c14f15 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-2941583013-8c969c586611173b360b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1900000000-43f13f6cf56362529784 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-8920020230-6a718c183942960b2f4a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kdr-7920120311-46efd974f54e54b1b357 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-8a16764d907c1ae60f10 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-5900000000-b77272d180d7aab37eee | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-6940000002-4e17417261963bf4228f | 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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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | FDB001645 |
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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 | Not Available |
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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 | Not Available |
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