input word = C00040240

Metabolite InformationStructural formula
Name Scaberoside B3
Formula C47H74O17
Mw 910.49260094
CAS RN 138822-87-4
C_ID C00040240 ,
InChIKey OCHWMXWUOZTUSN-RPKPSKIXNA-N
InChICode InChI=1S/C47H74O17/c1-21-28(49)30(51)33(54)38(60-21)63-36-29(50)24(48)20-59-40(36)64-41(58)47-17-15-42(2,3)19-23(47)22-9-10-26-44(6)13-12-27(61-39-34(55)31(52)32(53)35(62-39)37(56)57)43(4,5)25(44)11-14-46(26,8)45(22,7)16-18-47/h9,21,23-36,38-40,48-55H,10-20H2,1-8H3,(H,56,57)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,44-,45+,46+,47-/m0/s1
SMILES C1[C@@H]2[C@](CCC1(C)C)(CC[C@@]1(C2=CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C)C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeAster scaber Ref.
zoom in