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CHEBI:168831 - Perfoliatumin B

ChEBI IDCHEBI:168831
ChEBI NamePerfoliatumin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H26O13
Net Charge0
Average Mass582.514
Monoisotopic Mass582.13734
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)OC(COC(=O)c2ccc(OC)cc2)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C29H26O13/c1-39-14-5-2-12(3-6-14)29(38)40-11-21-24(34)26(36)27(37)28(42-21)23-18(33)10-20-22(25(23)35)17(32)9-19(41-20)13-4-7-15(30)16(31)8-13/h2-10,21,24,26-28,30-31,33-37H,11H2,1H3/t21?,24-,26+,27?,28+/m1/s1
InChIKeyABOAYSDXCTXHRC-IMYUZHNCSA-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)
Perfoliatumin B (CHEBI:168831) is a C-glycosyl compound (CHEBI:20857)
Perfoliatumin B (CHEBI:168831) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(3S,4R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate
Manual XrefsDatabases
24843566ChemSpider
LMPK12110528LIPID MAPS