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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isoscoparin 2''-(6-(E)-p-coumaroylglucoside)
ChEBI ID CHEBI:191747
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H38O18
Net Charge 0
Average Mass 770.693
Monoisotopic Mass 770.20581
InChI InChI=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
InChIKey PLLYYRRPIIWFON-NPMYDEKXSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@]1(C2=C(O)C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C2O)[H])CO)[C@@H]5OC([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC=C(O)C=C6
Metabolite of Species Details
Ulmus parvifolia (NCBI:txid63058) Found in bark (BTO:0001301). See: MetaboLights Study
Ulmus parvifolia (NCBI:txid63058) Found in seed (BTO:0001226). See: MetaboLights Study
ChEBI Ontology
Outgoing 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
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