input word = C00054795

Metabolite InformationStructural formula
Name Alliofuroside A
Formula C44H72O18
Mw 888.4718655
CAS RN 105798-62-7
C_ID C00054795
InChIKey HWYCRLFVQVFKPD-AYYJDYAASA-N
InChICode InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3/t18-,19-,20-,22+,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+/m0/s1
SMILES C[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](O)[C@@H](O)CO2)[C@@H]2O[C@H](C[C@H](O)C3)[C@@]4(C)C3=CC[C@]5([H])[C@]4([H])CC[C@@]6(C)[C@@]5([H])C[C@@]7([H])[C@]6([H])[C@H](C)[C@](CC[C@H](C)CO[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)(O)O7
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAlliaceaeAllium cepa Ref.
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