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CHEBI:169005 - (2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?-sulfanylium

ChEBI IDCHEBI:169005
ChEBI Name(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?-sulfanylium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H12O10S
Net Charge0
Average Mass420.351
Monoisotopic Mass420.01512
SMILESCc1cc2c(O)c(-c3cc(O)c(OS(=O)(=O)O)c(O)c3)oc3cc(=O)cc(o1)c32
InChIInChI=1S/C18H12O10S/c1-7-2-10-15-13(26-7)5-9(19)6-14(15)27-17(16(10)22)8-3-11(20)18(12(21)4-8)28-29(23,24)25/h2-6,20-22H,1H3,(H,23,24,25)
InChIKeyXIMSGUZKKJGEFK-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)
(2,6-dihydroxy-4-{4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl}phenoxy)dihydroxyoxo-?-sulfanylium (CHEBI:169005) is a hydroxyflavonoid (CHEBI:71968)
IUPAC Name 
[2,6-dihydroxy-4-(4-hydroxy-7-methyl-11-oxo-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0124751HMDB
74851497ChemSpider