input word = C00051038

Metabolite InformationStructural formula
Name Jionoside A2
Formula C36H48O20
Mw 800.27389398
CAS RN 120406-36-2
C_ID C00051038
InChIKey UAPZTGRENZINFN-TYMQXIIINA-N
InChICode InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5-/t15-,22+,23+,25-,26-,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
SMILES COc1cc(/C=CC(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeRehmannia glutinosa Ref.
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