input word = C00034788

Metabolite InformationStructural formula
Name Aesculioside IIb
(-)-Aesculioside IIb
Formula C52H82O22
Mw 1058.52977431
CAS RN 886840-39-7
C_ID C00034788 ,
InChIKey FFUBKIJPUPRGPA-YMIDVGDYNA-N
InChICode InChI=1S/C52H82O22/c1-9-22(2)43(67)74-41-40(64)52(21-56)24(16-47(41,3)4)23-10-11-28-48(5)14-13-30(49(6,20-55)27(48)12-15-50(28,7)51(23,8)17-29(52)57)70-46-39(73-45-35(62)33(60)31(58)25(18-53)68-45)37(36(63)38(72-46)42(65)66)71-44-34(61)32(59)26(19-54)69-44/h9-10,24-41,44-46,53-64H,11-21H2,1-8H3,(H,65,66)/b22-9-/t24-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,48-,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]([C@]1(C)CO)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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