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CHEBI:168975 - [5-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid

ChEBI IDCHEBI:168975
ChEBI Name[5-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H28O17S
Net Charge0
Average Mass656.571
Monoisotopic Mass656.10472
SMILESCC1OC(c2c(O)cc3oc(-c4ccc(O)c(OS(=O)(=O)O)c4)cc(=O)c3c2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1=O
InChIInChI=1S/C27H28O17S/c1-8-20(32)23(35)26(43-27-24(36)22(34)19(31)9(2)41-27)25(40-8)18-13(30)7-16-17(21(18)33)12(29)6-14(42-16)10-3-4-11(28)15(5-10)44-45(37,38)39/h3-9,19,22-28,30-31,33-36H,1-2H3,(H,37,38,39)
InChIKeyQXMLOPXUGAXKES-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)
[5-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid (CHEBI:168975) is a C-glycosyl compound (CHEBI:20857)
[5-(5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid (CHEBI:168975) is a flavonoids (CHEBI:72544)
IUPAC Name 
[5-[5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-4-oxochromen-2-yl]-2-hydroxyphenyl] hydrogen sulate
Manual XrefsDatabases
HMDB0127314HMDB