input word = C00064157

Metabolite InformationStructural formula
Name Meteloside B
Formula C52H83NO21
Mw 1057.54575872
CAS RN 2097624-77-4
C_ID C00064157
InChIKey XZCBPLHYSYXGMA-FUWSRULQSA-N
InChICode InChI=1S/C52H83NO21/c1-20-10-15-52(74-45(20)53-24(5)55)21(2)33-31(73-52)17-29-27-9-8-25-16-26(11-13-50(25,6)28(27)12-14-51(29,33)7)68-49-44(72-47-40(63)37(60)34(57)22(3)66-47)41(64)42(32(18-54)69-49)70-48-43(38(61)35(58)23(4)67-48)71-46-39(62)36(59)30(56)19-65-46/h8,20-23,26-49,54,56-64H,9-19H2,1-7H3,(H,53,55)/t20-,21+,22+,23+,26+,27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-,50+,51+,52+/m1/s1
SMILES CC(=O)NC1OC2(CCC1C)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
zoom in