input word = C00013761

Metabolite InformationStructural formula
Name Kaempferol 3-neohesperidoside-4'-glucoside
3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
Formula C33H40O20
Mw 756.21129372
CAS RN 189883-00-9
C_ID C00013761 ,
InChIKey AHNRHZIXWZHLCH-PUCWNEFBNA-N
InChICode InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)53-30-25(44)21(40)17(9-35)51-33(30)52-29-22(41)18-14(37)6-12(36)7-15(18)49-28(29)11-2-4-13(5-3-11)48-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24+,25-,26+,27+,30+,31-,32+,33-/m0/s1
SMILES c1c(ccc(c1)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)c1oc2c(c(=O)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaePseuderucaria clavata Ref.
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OrganismPseuderucaria clavata
ReferenceShaaf,Fitoterapia,68,(1997),62