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CHEBI:194041 - 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid

ChEBI IDCHEBI:194041
ChEBI Name2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
Stars
Submittermwilliams
DownloadsMolfile
FormulaC14H18O9S
Net Charge0
Average Mass362.356
Monoisotopic Mass362.06715
SMILESCOc1c(C/C=C(\C)COS(=O)(=O)O)c(O)cc(O)c1CC(=O)O
InChIInChI=1S/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)/b8-3+
InChIKeyITQRLNLWFDTZPT-FPYGCLRLSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid (CHEBI:194041) is a phenols (CHEBI:33853)
2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid (CHEBI:194041) is a phenylacetic acids (CHEBI:25978)