input word = C00055032

Metabolite InformationStructural formula
Name Batataoside V
Formula C77H126O25
Mw 1450.85881958
CAS RN 1146541-55-0
C_ID C00055032
InChIKey YYZQLSKDOHGBGT-POUBYPBYSA-N
InChICode InChI=1S/C77H126O25/c1-9-12-15-17-19-20-24-28-37-44-56(80)98-72-71(102-73-62(86)60(84)58(82)47(4)89-73)67(100-76-70(97-57(81)46-45-52-38-32-30-33-39-52)63(87)65(49(6)92-76)95-54(78)42-35-27-22-18-16-13-10-2)51(8)93-77(72)99-66-50(7)91-74-64(88)68(66)96-55(79)43-36-29-25-21-23-26-34-41-53(40-31-14-11-3)94-75-69(101-74)61(85)59(83)48(5)90-75/h30,32-33,38-39,45-51,53,58-77,82-88H,9-29,31,34-37,40-44H2,1-8H3/b46-45+/t47-,48+,49-,50-,51-,53-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-/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(CCCCCCCCC)=O)O)OC(/C=C/C5=CC=CC=C5)=O)O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)O)O)C)OC(CCCCCCCCCCC)=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 Ref.
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