CHEBI:191919 - Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)

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ChEBI Name Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)
ChEBI ID CHEBI:191919
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H41O21
Net Charge +1
Average Mass 857.746
Monoisotopic Mass 857.21348
InChI InChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3,(H3-,41,42,43,44,45,46)/p+1/t27-,28-,32+,33+,34+,35+,36-,37-,39-,40-/m1/s1
InChIKey ZWBURTPIYLFHIK-QWSHCZFQSA-O
SMILES O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=CC(O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC=C(O)C=C6)COC(=O)CC(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) (CHEBI:191919) is a glycoside (CHEBI:24400)
IUPAC Name
3-oxo-3-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid