input word = C00030214

Metabolite InformationStructural formula
Name Escin Ib
Formula C55H86O24
Mw 1130.55090368
CAS RN 26339-90-2
C_ID C00030214 ,
InChIKey AXNVHPCVMSNXNP-BRLASWCRNA-N
InChICode InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
SMILES [C@@H]12[C@]([C@@H](C[C@@]3(C1=CC[C@H]1[C@]3(CC[C@@H]3[C@@]1(CC[C@@H]([C@@]3(CO)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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O)C)C)C)O)(CO)[C@H]([C@@H](C(C2)(C)C)OC(=O)/C(=C\C)/C)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeAesculus chinensis Ref.
PlantaeSapindaceaeAesculus turbinata BLUME Ref.
zoom in



OrganismAesculus chinensis
ReferenceWei,Chem.Pharm.Bull.,52,(2004),1246