input word = C00054378

Metabolite InformationStructural formula
Name Cynarasaponin I
Formula C41H64O14
Mw 780.42960675
CAS RN 117804-14-5
C_ID C00054378
InChIKey PMJRGIRMYJDHCH-AZWYAQMESA-N
InChICode InChI=1S/C41H64O14/c1-36(2)16-20-19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-40(23,7)39(19,6)14-15-41(20,35(50)51)17-24(36)43)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)21(42)18-52-33/h8,20-31,33-34,42-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)/t20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+,33-,34+,38-,39+,40+,41+/m0/s1
SMILES CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeCynara cardunculus Ref.
zoom in