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CHEBI:194042 - [4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenyl]oxidanesulfonic acid

ChEBI IDCHEBI:194042
ChEBI Name[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenyl]oxidanesulfonic acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC27H34O19S
Net Charge0
Average Mass694.617
Monoisotopic Mass694.14150
SMILESO=C(CCc1ccc(OS(=O)(=O)O)cc1)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C1=O
InChIInChI=1S/C27H34O19S/c28-7-13-17(32)20(35)22(37)26(45-13)27(40)24(38)14(11(29)6-3-9-1-4-10(5-2-9)46-47(41,42)43)18(33)15(25(27)39)19(34)23-21(36)16(31)12(30)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28,30-32,34-40H,3,6-8H2,(H,41,42,43)
InChIKeyANDFTLVKYNUVDY-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
[4-(3-oxo-3-{2,3,4-trihydroxy-5-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}propyl)phenyl]oxidanesulfonic acid (CHEBI:194042) is a C-glycosyl compound (CHEBI:20857)