EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:194046 - {4,5-dihydroxy-6-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxidanesulfonic acid

ChEBI IDCHEBI:194046
ChEBI Name{4,5-dihydroxy-6-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxidanesulfonic acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC27H34O19S
Net Charge0
Average Mass694.617
Monoisotopic Mass694.14150
SMILESO=C(CCc1ccc(O)cc1)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(O)C2OCC(OS(=O)(=O)O)C(O)C2O)C1=O
InChIInChI=1S/C27H34O19S/c28-7-12-16(31)20(35)22(37)26(45-12)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(33)15(25(27)39)19(34)23-21(36)17(32)13(8-44-23)46-47(41,42)43/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-32,34-40H,3,6-8H2,(H,41,42,43)
InChIKeyYKYKAIUVEONBPW-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
{4,5-dihydroxy-6-[hydroxy({2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)propanoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl})methyl]oxan-3-yl}oxidanesulfonic acid (CHEBI:194046) is a C-glycosyl compound (CHEBI:20857)