EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:191747 - Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)

ChEBI IDCHEBI:191747
ChEBI NameIsoscoparin 2''-(6-(E)-p-coumaroylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H38O18
Net Charge0
Average Mass770.693
Monoisotopic Mass770.20581
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)c(OC)c4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)C(O)C1O
InChIInChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+/t24?,25?,29-,30-,32?,33+,34?,35+,36?,37+/m1/s1
InChIKeyPLLYYRRPIIWFON-NPMYDEKXSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
ChEBI Ontology
Outgoing Relation(s)
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) (CHEBI:191747) is a C-glycosyl compound (CHEBI:20857)
Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) (CHEBI:191747) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(3S,6S)-6-[(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843775ChemSpider
LMPK12110752LIPID MAPS