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CHEBI:168801 - Lyoniresinol 9'-sulfate

ChEBI IDCHEBI:168801
ChEBI NameLyoniresinol 9'-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O11S
Net Charge0
Average Mass500.522
Monoisotopic Mass500.13523
SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COS(=O)(=O)O)cc(OC)c1O
InChIInChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)
InChIKeyRRBNWWDPKOJFOA-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)
Lyoniresinol 9'-sulfate (CHEBI:168801) is a lignan (CHEBI:25036)
IUPAC Name 
[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulate
Manual XrefsDatabases
35014899ChemSpider
HMDB0039926HMDB