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CHEBI:168515 - Embigenin 2''-(2'''-acetylrhamnoside)

ChEBI IDCHEBI:168515
ChEBI NameEmbigenin 2''-(2'''-acetylrhamnoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H36O15
Net Charge0
Average Mass648.614
Monoisotopic Mass648.20542
SMILES[H][C@@]1(c2c(OC)cc3oc(-c4ccc(OC)cc4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O)C1OC(C)=O
InChIInChI=1S/C31H36O15/c1-12-23(35)26(38)30(43-13(2)33)31(42-12)46-29-27(39)24(36)20(11-32)45-28(29)22-18(41-4)10-19-21(25(22)37)16(34)9-17(44-19)14-5-7-15(40-3)8-6-14/h5-10,12,20,23-24,26-32,35-39H,11H2,1-4H3/t12?,20?,23-,24+,26-,27-,28-,29?,30?,31-/m0/s1
InChIKeyZSQIFROPCHIGKD-BZFVIYJCSA-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)
Embigenin 2''-(2'''-acetylrhamnoside) (CHEBI:168515) is a C-glycosyl compound (CHEBI:20857)
Embigenin 2''-(2'''-acetylrhamnoside) (CHEBI:168515) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(2S,4S,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
Manual XrefsDatabases
24843984ChemSpider
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