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

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ChEBI Name 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid
ChEBI ID CHEBI:194041
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C14H18O9S
Net Charge 0
Average Mass 362.350
Monoisotopic Mass 362.06715
InChI InChI=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+
InChIKey ITQRLNLWFDTZPT-FPYGCLRLSA-N
SMILES C/C(=C\CC=1C(=CC(=C(CC(=O)O)C1OC)O)O)/COS(O)(=O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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)