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CHEBI:192033 - 2'',6''-Di-O-acetylisoorientin

ChEBI IDCHEBI:192033
ChEBI Name2'',6''-Di-O-acetylisoorientin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O13
Net Charge0
Average Mass532.454
Monoisotopic Mass532.12169
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)OC(COC(C)=O)[C@@H](O)[C@H](O)C1OC(C)=O
InChIInChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3/t18?,21-,23+,24+,25?/m1/s1
InChIKeyJBEPAVBUODEETF-ONWWWSHHSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
2'',6''-Di-O-acetylisoorientin (CHEBI:192033) is a C-glycosyl compound (CHEBI:20857)
2'',6''-Di-O-acetylisoorientin (CHEBI:192033) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(3S,4S,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24843518ChemSpider
LMPK12110480LIPID MAPS