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CHEBI:169044 - 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)

ChEBI IDCHEBI:169044
ChEBI Name1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H18O12S
Net Charge0
Average Mass422.364
Monoisotopic Mass422.05190
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC1OC(COS(=O)(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H18O12S/c16-8-3-1-7(5-9(8)17)2-4-11(18)27-15-14(21)13(20)12(19)10(26-15)6-25-28(22,23)24/h1-5,10,12-17,19-21H,6H2,(H,22,23,24)/b4-2+
InChIKeyGAIBMNYWJJJOQO-DUXPYHPUSA-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)
1-O-Caffeoyl-(b-D-glucose 6-O-sulfate) (CHEBI:169044) has functional parent hydroxycinnamic acid (CHEBI:24689)
1-O-Caffeoyl-(b-D-glucose 6-O-sulfate) (CHEBI:169044) is a glycoside (CHEBI:24400)
IUPAC Name 
[3,4,5-trihydroxy-6-(sulooxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0041173HMDB