CHEBI:169579 - Quercetin 3-(6''-malonylneohesperidoside)

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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 Quercetin 3-(6''-malonylneohesperidoside)
ChEBI ID CHEBI:169579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H32O19
Net Charge 0
Average Mass 696.567
Monoisotopic Mass 696.15378
InChI InChI=1S/C30H32O19/c1-9-20(38)23(41)25(43)29(45-9)49-28-24(42)21(39)16(8-44-18(37)7-17(35)36)47-30(28)48-27-22(40)19-14(34)5-11(31)6-15(19)46-26(27)10-2-3-12(32)13(33)4-10/h2-6,9,16,20-21,23-25,28-34,38-39,41-43H,7-8H2,1H3,(H,35,36)/t9?,16?,20-,21+,23-,24-,25?,28?,29-,30-/m0/s1
InChIKey NTHFGJOIFSTXSI-AUAANTDBSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-(6''-malonylneohesperidoside) (CHEBI:169579) is a flavonoids (CHEBI:72544)
Quercetin 3-(6''-malonylneohesperidoside) (CHEBI:169579) is a glycoside (CHEBI:24400)
IUPAC Name
3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
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LMPK12110570 LIPID MAPS
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