Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:59:59 UTC |
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Update Date | 2016-11-09 01:20:52 UTC |
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Accession Number | CHEM033198 |
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Identification |
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Common Name | 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] |
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Class | Small Molecule |
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Description | Bell-pepper aroma; claimed food uses not well documented |
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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 | C39H42N2O20 |
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Average Molecular Mass | 858.752 g/mol |
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Monoisotopic Mass | 858.233 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium |
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Traditional Name | (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium |
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SMILES | COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 |
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InChI Identifier | InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43,47-49H,9,11,14-16H2,1H3,(H5,44,45,46,50,51,52,53,54,55) |
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InChI Key | TWFHWAJPRJAJTL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiazoles |
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Direct Parent | 4,5-disubstituted thiazoles |
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Alternative Parents | |
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Substituents | - 4,5-disubstituted 1,3-thiazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | splash10-0a4i-0000001090-5e6181e39cf40ac5f866 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-0000000090-c69ee64b0fbd336bdd3f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0mi6-9312122160-e38549f90c100e0db9e6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000000090-28f099f97eeed4df00a2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-3000000090-abf780b36cc19adaa57d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9110000010-3fe7275c0c5863320daf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6x-0406160190-5f7702c4828fa8c29f6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0508039010-da67ab49fae434ee2fae | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-4902010010-e718a5b5bd3beb9e9907 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052r-0309001060-0645a762e569976ea004 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0903020130-4cf7bad6246319d7ae0c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0532-0902000120-acf37bcfa461a3e1a8e6 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | 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 | HMDB0040066 |
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FooDB ID | FDB019753 |
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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 | 55296251 |
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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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