CHEBI:190327 - Licorice glycoside A

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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 Licorice glycoside A
ChEBI ID CHEBI:190327
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C36H38O16
Net Charge 0
Average Mass 726.684
Monoisotopic Mass 726.21599
InChI InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28-,30-,31+,32-,33+,34-,35+,36-/m1/s1
InChIKey BYQKEKUAWGGZTQ-PMIHXJGWSA-N
SMILES O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in intestinal content (MEO:0000968). of strain C57BL/6J  [EFO:0000606] See: MetaboLights Study
ChEBI Ontology
Outgoing Licorice glycoside A (CHEBI:190327) is a flavonoids (CHEBI:72544)
Licorice glycoside A (CHEBI:190327) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate