input word = C00013872

Metabolite InformationStructural formula
Name Quercetin 3-(6''-malonylneohesperidoside)
Quercetin 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl)-beta-glucoside
3-[[6-O-(carboxyacetyl)-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Formula C30H32O19
Mw 696.15377884
CAS RN 528606-93-1
C_ID C00013872 ,
InChIKey NTHFGJOIFSTXSI-CQUCIDQSNA-N
InChICode 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+/m1/s1
SMILES c1c(ccc(c1O)O)c1oc2c(c(=O)c1O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(=O)O)O)O)O[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeClitoria ternatea Ref.
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