input word = C00005446

Metabolite InformationStructural formula
Name Quercetin 3-sophorotrioside
Formula C33H40O22
Mw 788.20112297
CAS RN 38681-85-5
C_ID C00005446 ,
InChIKey IQBMWEYFKNVACH-VVRPSMJMNA-N
InChICode InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16+,17+,19-,20-,21-,23-,24-,25+,26-,29-,30-,31+,32+,33+/m1/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePisum sativum Ref.
PlantaeMalvaceaeHibiscus rosasinensis Ref.
PlantaePinaceaePinus sativum Ref.
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