input word = C00034785

Metabolite InformationStructural formula
Name Aesculioside Id
(-)-Aesculioside Id
Formula C47H76O21
Mw 976.48790949
CAS RN 886840-36-4
C_ID C00034785 ,
InChIKey HQXYAZQWEIYVDF-XOYRQJMKNA-N
InChICode InChI=1S/C47H76O21/c1-42(2)13-20-19-7-8-24-43(3)11-10-26(44(4,17-50)23(43)9-12-45(24,5)46(19,6)14-25(52)47(20,18-51)37(60)36(42)59)65-41-35(68-40-31(57)29(55)27(53)21(15-48)63-40)33(32(58)34(67-41)38(61)62)66-39-30(56)28(54)22(16-49)64-39/h7,20-37,39-41,48-60H,8-18H2,1-6H3,(H,61,62)/t20-,21+,22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,39-,40-,41+,43-,44+,45+,46+,47-/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)O)(C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeAesculus pavia Ref.
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