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CHEBI:168251 - Myricatin

ChEBI IDCHEBI:168251
ChEBI NameMyricatin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H16O15S
Net Charge0
Average Mass552.422
Monoisotopic Mass552.02099
SMILESO=C(OC1C(=O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(OS(=O)(=O)O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)
InChIKeyNIOPKCMFVWJHLB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Myricatin (CHEBI:168251) is a catechin (CHEBI:23053)
IUPAC Name 
[2-(3,4-dihydroxy-5-sulooxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
35013066ChemSpider
HMDB0029513HMDB