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CHEBI:192902 - Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate

ChEBI IDCHEBI:192902
ChEBI NameIsoorientin 4'-O-glucoside-2''-O-(E)-caffeate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H36O19
Net Charge0
Average Mass772.665
Monoisotopic Mass772.18508
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c(O)c4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C36H36O19/c37-11-23-29(46)32(49)35(55-25(44)6-2-13-1-4-15(39)16(40)7-13)34(52-23)27-19(43)10-22-26(30(27)47)18(42)9-21(51-22)14-3-5-20(17(41)8-14)53-36-33(50)31(48)28(45)24(12-38)54-36/h1-10,23-24,28-29,31-41,43,45-50H,11-12H2/b6-2+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36-/m1/s1
InChIKeyQWGBDMJTBSBVRW-JAXNDVECSA-N
Species of MetaboliteComponentSourceComments
Cryptomeria (ncbitaxon:3368) needle (BTO:0000917) MetaboLights (MTBLS3183) Strain: Cryptomeria fortunei Hooibrenk
ChEBI Ontology
Outgoing Relation(s)
Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate (CHEBI:192902) is a flavonoids (CHEBI:72544)
Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate (CHEBI:192902) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,4S,5S)-2-[5,7-dihydroxy-2-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843588ChemSpider
LMPK12110550LIPID MAPS