input word = C00033830

Metabolite InformationStructural formula
Name Eryngioside I
(-)-Eryngioside I
Formula C52H82O21
Mw 1042.53485968
CAS RN 1039557-72-6
C_ID C00033830 ,
InChIKey RPOYPHARKVUWJM-NQVYOABKNA-N
InChICode InChI=1S/C52H82O21/c1-10-22(2)43(66)69-30-18-47(3,4)17-24-23-11-12-28-49(7)15-14-29(48(5,6)27(49)13-16-50(28,8)51(23,9)40(62)41(63)52(24,30)21-54)70-46-39(73-45-35(60)33(58)32(57)26(19-53)68-45)37(36(61)38(72-46)42(64)65)71-44-34(59)31(56)25(55)20-67-44/h10-11,24-41,44-46,53-63H,12-21H2,1-9H3,(H,64,65)/b22-10-/t24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37-,38-,39+,40-,41+,44-,45-,46-,49-,50+,51-,52+/m0/s1
SMILES C1(C[C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1([C@H]([C@H]2O)O)C)(CC[C@@H]1[C@@]3(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[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)C)C)CO)OC(=O)/C(=C\C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApiaceaeEryngium yuccifolium Ref.
zoom in