input word = C00059548

Metabolite InformationStructural formula
Name Anemarsaponin E1
Formula C45H76O20
Mw 936.49299487
CAS RN 1276608-19-5
C_ID C00059548
InChIKey KMPFZNQVETUYHB-LSTPRBAISA-N
InChICode InChI=1S/C45H76O20/c1-18(17-59-40-36(56)33(53)29(49)24(14-46)61-40)7-12-45(58)19(2)27-38(65-45)32(52)28-22-6-5-20-13-21(8-10-43(20,3)23(22)9-11-44(27,28)4)60-42-39(35(55)31(51)26(16-48)63-42)64-41-37(57)34(54)30(50)25(15-47)62-41/h18-42,46-58H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,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 CC(CCC1(O)OC2C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRutaceaePhellodendron amurense Ref.
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