input word = C00056741

Metabolite InformationStructural formula
Name Ipomotaoside B
Formula C73H120O21
Mw 1332.8322109
CAS RN 1255952-65-8
C_ID C00056741
InChIKey FSDJTONUQZBFFY-ISZMSZESSA-N
InChICode InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73?/m1/s1
SMILES O=C1CCCCCCCCC[C@H](CCCCC)O[C@@]2([H])[C@]([C@@H](O)[C@@H](O)[C@@H](C)O2)([H])OC3[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(CCCCCCCCCCC)=O)[C@@H](O)[C@H]5OC(/C=C/C6=CC=CC=C6)=O)[C@@H](O)[C@H]4OC(CCCCCCCCCCC)=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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