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CHEBI:180806 - Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside

ChEBI IDCHEBI:180806
ChEBI NameLuteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H40O23
Net Charge0
Average Mass828.682
Monoisotopic Mass828.19604
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20-,21+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+/m0/s1
InChIKeyUAGBVLJNVRPERW-FBGGEYGISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
ChEBI Ontology
Outgoing Relation(s)
Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside (CHEBI:180806) is a flavonoids (CHEBI:72544)
Luteolin 7-O-(2-apiosyl-4-glucosyl-6-malonyl)-glucoside (CHEBI:180806) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
HMDB0029259HMDB
30776752ChemSpider