input word = C00050084

Metabolite InformationStructural formula
Name Eclalbasaponin III
Formula C48H78O19
Mw 958.51373031
CAS RN 158511-60-5
C_ID C00050084 ,
InChIKey VDLZBNZYXLJBRB-VHDBUIEVNA-N
InChICode InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-40-37(60)34(57)31(54)24(19-50)63-40)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-41-38(35(58)32(55)25(20-51)64-41)66-39-36(59)33(56)30(53)23(18-49)62-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39+,40+,41+,45+,46-,47+,48-/m1/s1
SMILES C1[C@H]2[C@](CCC1(C)C)([C@@H](C[C@]1(C2=CC[C@@H]2[C@]1(CC[C@H]1[C@@]2(CC[C@H](C1(C)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)CO)C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeEclipta prostrata Ref.
zoom in