input word = C00055037

Metabolite InformationStructural formula
Name Batatoside A
Formula C64H100O25
Mw 1268.65536875
CAS RN 1020196-42-2
C_ID C00055037
InChIKey SNEDYVMYDFOKJF-KDHCOTQBSA-N
InChICode InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3/b31-30+/t33-,34-,35+,36-,37-,38-,40-,43-,44-,45-,46+,47-,48+,49+,50-,51-,52+,53-,54+,55+,56+,57+,60-,61-,62-,63-,64-/m0/s1
SMILES O=C1O[C@]([H])([C@H]([C@@H](O2)C)O[C@H](O[C@H]3C)[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(C(C)C)=O)OC(/C=C/C5=CC=CC=C5)=O)O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)O)O)C)OC([C@@H](C)CC)=O)[C@@H](O)[C@]2([H])O[C@@]([C@H]([C@H]([C@H](O7)C)O)O)([H])[C@]7([H])O[C@@H](CCCCC)CCCCCCCCC1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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