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CHEBI:218621 - Orellanine-4,4'-diglucopyranoside

ChEBI IDCHEBI:218621
ChEBI NameOrellanine-4,4'-diglucopyranoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28N2O16
Net Charge0
Average Mass576.464
Monoisotopic Mass576.14388
SMILES[O-][n+]1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1-c1c(O)c(OC2OC(CO)C(O)C(O)C2O)cc[n+]1[O-]
InChIInChI=1S/C22H28N2O16/c25-5-9-15(29)17(31)19(33)21(39-9)37-7-1-3-23(35)11(13(7)27)12-14(28)8(2-4-24(12)36)38-22-20(34)18(32)16(30)10(6-26)40-22/h1-4,9-10,15-22,25-34H,5-6H2
InChIKeyCUHMKQWODSWBAG-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Cortinarius (ncbitaxon:34451) - PubMed (12833343)
ChEBI Ontology
Outgoing Relation(s)
Orellanine-4,4'-diglucopyranoside (CHEBI:218621) is a bipyridines (CHEBI:50511)
IUPAC Name 
2-[3-hydroxy-2-[3-hydroxy-1-oxido-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-ium-2-yl]-1-oxidopyridin-1-ium-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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78444321ChemSpider