input word = C00034793

Metabolite InformationStructural formula
Name Aesculioside IVc
(-)-Aesculioside IVc
Formula C57H90O22
Mw 1126.59237456
CAS RN 886840-44-4
C_ID C00034793 ,
InChIKey QXWVOZZGDXJMHK-UKUCXBGYNA-N
InChICode InChI=1S/C57H90O22/c1-12-25(3)47(70)78-44-45(79-48(71)26(4)13-2)57(24-60)28(20-52(44,5)6)27-14-15-32-54(9)18-17-34(53(7,8)31(54)16-19-55(32,10)56(27,11)21-33(57)61)74-51-43(77-50-39(66)37(64)35(62)29(22-58)72-50)41(40(67)42(76-51)46(68)69)75-49-38(65)36(63)30(23-59)73-49/h12,14,26,28-45,49-51,58-67H,13,15-24H2,1-11H3,(H,68,69)/b25-12-/t26-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,49-,50-,51+,54-,55+,56+,57-/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)OC(=O)[C@@H](C)CC)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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