input word = C00055027

Metabolite InformationStructural formula
Name Batataoside II
Formula C64H100O25
Mw 1268.65536875
CAS RN 1072028-62-6
C_ID C00055027
InChIKey YTJGNQCJBQTOKW-RVRNNFAHSA-N
InChICode InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)83-55-48(72)50(36(8)79-63(55)88-54-46(70)44(68)35(7)77-62(54)81-40)86-64-57(85-59(75)33(5)12-2)56(89-60-47(71)45(69)43(67)34(6)76-60)52(38(10)80-64)87-61-49(73)53(51(37(9)78-61)84-58(74)32(3)4)82-42(66)31-30-39-25-21-19-22-26-39/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=C1CCCCCCCCC[C@H](CCCCC)O[C@@]2([H])[C@]([C@@H](O)[C@@H](O)[C@@H](C)O2)([H])O[C@@]3([H])[C@]([C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](C)[C@H](OC(C(C)C)=O)[C@@H](OC(/C=C/C6=CC=CC=C6)=O)[C@H]5O)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]4OC([C@@H](C)CC)=O)[C@H](C)O3)([H])O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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