input word = C00036067

Metabolite InformationStructural formula
Name Buddlejasaponin III
Formula C47H76O17
Mw 912.508251
CAS RN 139523-29-8
C_ID C00036067 ,
InChIKey VPAUQBZVUAZUKS-UHFFFAOYNA-N
InChICode InChI=1S/C47H76O17/c1-22-30(52)37(64-39-34(56)32(54)36(24(18-48)61-39)63-38-33(55)31(53)23(50)19-58-38)35(57)40(60-22)62-29-10-11-42(4)25(43(29,5)20-49)8-12-44(6)26(42)9-13-47-27-16-41(2,3)14-15-46(27,21-59-47)28(51)17-45(44,47)7/h9,13,22-40,48-57H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39-,40+,42-,43+,44+,45-,46+,47-/m1/s1
SMILES C1[C@@H]2[C@@]3(CCC1(C)C)[C@@H](C[C@]1([C@]2(C=C[C@@H]2[C@@]1(CC[C@@H]1[C@]2(CC[C@H]([C@]1(CO)C)O[C@@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)CO)O)C)C)C)OC3)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBuddlejaceaeBuddleja japonica Ref.
PlantaeScrophulariaceaeScrophularia cryptophila Ref.
PlantaeScrophulariaceaeScrophularia kakudensis Ref.
zoom in