input word = C00055028

Metabolite InformationStructural formula
Name Batataoside III
Formula C65H102O25
Mw 1282.67101881
CAS RN 1146541-51-6
C_ID C00055028
InChIKey MRKUQLHFWQTVFD-JBTAXGQXSA-N
InChICode InChI=1S/C65H102O25/c1-11-14-21-28-41-29-24-18-16-15-17-19-25-30-42(66)84-56-49(73)51(37(8)80-64(56)89-55-47(71)45(69)36(7)78-63(55)82-41)87-65-58(86-60(76)34(5)13-3)57(90-61-48(72)46(70)44(68)35(6)77-61)53(39(10)81-65)88-62-50(74)54(52(38(9)79-62)85-59(75)33(4)12-2)83-43(67)32-31-40-26-22-20-23-27-40/h20,22-23,26-27,31-39,41,44-58,61-65,68-74H,11-19,21,24-25,28-30H2,1-10H3/b32-31+/t33-,34-,35-,36+,37-,38-,39-,41-,44-,45-,46+,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,61-,62-,63-,64-,65-/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@H](CC)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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