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CHEBI:168346 - [2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium

ChEBI IDCHEBI:168346
ChEBI Name[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H32O19S
Net Charge0
Average Mass728.634
Monoisotopic Mass728.12585
SMILESCc1cc2c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)c(-c3cc(O)c(OS(=O)(=O)O)c(O)c3)oc3cc(=O)cc(o1)c32
InChIInChI=1S/C30H32O19S/c1-9-3-13-19-16(44-9)6-12(31)7-17(19)46-26(11-4-14(32)28(15(33)5-11)49-50(40,41)42)27(13)48-30-25(39)23(37)21(35)18(47-30)8-43-29-24(38)22(36)20(34)10(2)45-29/h3-7,10,18,20-25,29-30,32-39H,8H2,1-2H3,(H,40,41,42)
InChIKeySMBCMMNTVREYKE-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-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium (CHEBI:168346) is a flavonoids (CHEBI:72544)
[2,6-dihydroxy-4-(7-methyl-11-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0?,??]trideca-1(12),3,5(13),6,9-pentaen-3-yl)phenoxy]dihydroxyoxo-?-sulfanylium (CHEBI:168346) is a glycoside (CHEBI:24400)
IUPAC Name 
[2,6-dihydroxy-4-[7-methyl-11-oxo-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0124741HMDB