Identification Common Name Sinalbine Class Small Molecule Description Not Available Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate Generator {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acid Generator {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate Generator {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acid Generator
Chemical Formula C30 H42 N2 O15 S2 Average Molecular Mass 734.789 g/mol Monoisotopic Mass 734.203 g/mol CAS Registry Number 20196-67-2 IUPAC Name (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate Traditional Name sinapine (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate SMILES COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI Identifier InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1 InChI Key NUXXPTJGCLKPIG-QKEJVQCISA-N 
