input word = C00055035

Metabolite InformationStructural formula
Name Batatinoside I
Formula C72H116O25
Mw 1380.78056926
CAS RN 943153-71-7
C_ID C00055035
InChIKey GBPUSRJGDAIDBE-YEMYNBOPSA-N
InChICode InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-31-37-49(73)90-59-44(7)86-69(57(81)62(59)92-51(75)40-39-47-33-28-26-29-34-47)94-61-46(9)88-72(66(93-67(83)41(4)12-3)65(61)97-68-56(80)54(78)52(76)42(5)84-68)95-60-45(8)87-70-58(82)63(60)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63-,64+,65+,66+,68-,69-,70-,71-,72-/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)OC(CCCCCCCCCCC)=O)OC(/C=C/C5=CC=CC=C5)=O)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 var. batatas Ref.
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