input word = C00064261

Metabolite InformationStructural formula
Name Isoangoroside C
Formula C36H48O19
Mw 784.27897935
CAS RN 290809-86-8
C_ID C00064261
InChIKey KLQXMRBGMLHBBQ-YKSSMXKBSA-N
InChICode InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6-/t16-,21-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1
SMILES COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeScrophulariaceaeScrophularia scorodonia Ref.
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