input word = C00055030

Metabolite InformationStructural formula
Name Batataoside I
Formula C64H100O25
Mw 1268.65536875
CAS RN 1072028-60-4
C_ID C00055030
InChIKey OUCBSYJJVVNXMC-GLFRXGDPSA-N
InChICode InChI=1S/C64H100O25/c1-10-12-19-26-40-27-22-16-14-13-15-17-23-28-42(66)82-52-49(73)62(86-53-47(71)44(68)35(7)78-63(53)81-40)80-37(9)51(52)85-64-56(84-58(75)33(5)11-2)54(87-61-48(72)46(70)43(67)34(6)77-61)55(59(76)89-64)88-60-45(69)41(50(36(8)79-60)83-57(74)32(3)4)31-39(65)30-29-38-24-20-18-21-25-38/h18,20-21,24-25,29-30,32-37,40-41,43-56,59-64,67-73,76H,10-17,19,22-23,26-28,31H2,1-9H3/b30-29+/t33-,34-,35+,36-,37-,40-,41-,43-,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54+,55+,56+,59+,60-,61-,62-,63-,64+/m0/s1
SMILES O=C(O1)CCCCCCCCC[C@H](CCCCC)O[C@@]2([H])[C@]([C@@H](O)[C@@H](O)[C@@H](C)O2)([H])O[C@@]3([H])[C@H](O)[C@@]1([H])[C@@H](O[C@@H]([C@H](OC([C@@H](C)CC)=O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]5O[C@H]6[C@H](O)[C@H](CC(/C=C/C7=CC=CC=C7)=O)[C@@H](OC(C(C)C)=O)[C@H](C)O6)O[C@H]5O)[C@H](C)O3
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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