CHEBI:194047 - ({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}(3,4,5-trihydroxyoxan-2-yl)methoxy)sulfonic acid

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ChEBI Name ({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}(3,4,5-trihydroxyoxan-2-yl)methoxy)sulfonic acid
ChEBI ID CHEBI:194047
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
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Formula C27H34O19S
Net Charge 0
Average Mass 694.610
Monoisotopic Mass 694.14150
InChI InChI=1S/C27H34O19S/c28-7-13-17(33)19(35)21(37)26(45-13)27(40)24(38)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)39)22(46-47(41,42)43)23-20(36)16(32)12(31)8-44-23/h1-2,4-5,12-13,16-17,19-23,26,28-29,31-33,35-40H,3,6-8H2,(H,41,42,43)
InChIKey LQIDBZMXYPCUNJ-UHFFFAOYSA-N
SMILES C=1C=C(C=CC1CCC(C=2C(C(C(C3C(C(C(CO3)O)O)O)OS(O)(=O)=O)=C(C(C2O)(C4C(C(C(C(CO)O4)O)O)O)O)O)=O)=O)O
ChEBI Ontology
Outgoing ({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}(3,4,5-trihydroxyoxan-2-yl)methoxy)sulfonic acid (CHEBI:194047) is a C-glycosyl compound (CHEBI:20857)