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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Orellanine-4,4'-diglucopyranoside
ChEBI ID CHEBI:218621
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28N2O16
Net Charge 0
Average Mass 576.464
Monoisotopic Mass 576.14388
InChI InChI=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
InChIKey CUHMKQWODSWBAG-UHFFFAOYSA-N
SMILES O1C(OC2=C(O)C(=[N+]([O-])C=C2)C3=[N+]([O-])C=CC(=C3O)OC4OC(C(O)C(C4O)O)CO)C(O)C(O)C(C1CO)O
Metabolite of Species Details
Cortinarius (NCBI:txid34451) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78444321 ChemSpider
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