input word = C00003564

Metabolite InformationStructural formula
Name Avenacoside A
Formula C51H82O23
Mw 1062.52468893
CAS RN 24915-65-9
C_ID C00003564 ,
InChIKey AAJHVVLGKCKBSH-QXIIVAJZNA-N
InChICode InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-/m0/s1
SMILES C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@]1(O2)CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H](O)[C@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeAvena sativa Ref.
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