Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:57:22 UTC |
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Update Date | 2016-11-09 01:21:08 UTC |
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Accession Number | CHEM034490 |
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Identification |
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Common Name | Camelliatannin E |
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Class | Small Molecule |
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Description | Constituent of the leaves of Camellia japonica. Camelliatannin E is found in tea and fats and oils. |
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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 | Not Available |
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Chemical Formula | C49H38O28 |
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Average Molecular Mass | 1074.809 g/mol |
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Monoisotopic Mass | 1074.155 g/mol |
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CAS Registry Number | 148132-92-7 |
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IUPAC Name | 10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione |
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Traditional Name | 10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaene-8,14-dione |
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SMILES | OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)33(61)37(28)65/h1-3,5-9,25-26,40-41,43-45,50-68H,4,10H2 |
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InChI Key | XSWKCRGTEVOEIG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Complex tannins |
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Direct Parent | Complex tannins |
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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 | splash10-0a6r-9112000004-b22bc2ecf101e5c4d628 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4s-9302000704-3fb2b83310b8bdfd1d02 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w90-5904010001-f67009c5e5c96e880235 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dl-9025003000-c81c202bbe74ddd5703d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0k9m-7974000600-3b563e5f32571af6f278 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-3209010200-d8494da08571ad5630fa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-5e4bdd4acc7d4976d885 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xu-8009000000-96ef0d1669733a374cb4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dr-3029001001-6d03be52f3d8f1b55476 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000001100-792ecb22e46333dd0b7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-9107001203-f5e9ed83a721b5fcbd2b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xr-3409001000-88a52968270052c38a4f | 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 | HMDB0041377 |
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FooDB ID | FDB021308 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00009333 |
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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 | 131753128 |
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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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