input word = C00034789

Metabolite InformationStructural formula
Name Aesculioside IIc
(-)-Aesculioside IIc
Formula C52H82O21
Mw 1042.53485968
CAS RN 886840-40-0
C_ID C00034789 ,
InChIKey UMOYUPMJUZJZFI-JDBDURMWNA-N
InChICode InChI=1S/C52H82O21/c1-10-22(2)43(66)73-41-40(63)52(21-55)24(17-47(41,3)4)23-11-12-28-49(7)15-14-30(48(5,6)27(49)13-16-50(28,8)51(23,9)18-29(52)56)69-46-39(72-45-35(61)33(59)31(57)25(19-53)67-45)37(36(62)38(71-46)42(64)65)70-44-34(60)32(58)26(20-54)68-44/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@H]([C@@H]([C@]2([C@@H](C1)C1=CC[C@H]3[C@]([C@@]1(C[C@H]2O)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]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O)C(=O)O)C)C)CO)O)OC(=O)/C(=C\C)/C)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeAesculus pavia Ref.
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