input word = C00064158

Metabolite InformationStructural formula
Name Meteloside C
Formula C45H72O18
Mw 900.4718655
CAS RN 2097624-78-5
C_ID C00064158
InChIKey VTLFUZRVBSYXLH-SRRXYIDWSA-N
InChICode InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-37(54)35(52)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-39(36(53)33(50)29(16-47)61-42)62-41-38(55)34(51)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1
SMILES CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(COC7OC(CO)C(O)C(O)C7O)CO6)C(C)C54)C3)OC(CO)C(O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeDatura metel Ref.
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