input word = C00048449

Metabolite InformationStructural formula
Name Kalopanax saponin C
Formula C65H106O31
Mw 1382.67180667
CAS RN 121449-76-1
C_ID C00048449 ,
InChIKey WPOFJVWZECLVLS-UHFFFAOYNA-N
InChICode InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(21-67)90-53(49(83)44(51)78)86-23-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(95-55-46(80)41(75)37(71)26(2)88-55)50(29(69)22-85-58)93-56-47(81)42(76)38(72)30(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,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+,53+,54+,55+,56-,57+,58-,61+,62-,63+,64+,65-/m0/s1
SMILES CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAraliaceaeKalopanax septemlobus Ref.
PlantaeLardizabalaceaeStauntonia chinensis Ref.
zoom in