input word = C00057909

Metabolite InformationStructural formula
Name Simonin III
Formula C63H110O24
Mw 1250.73870444
CAS RN 151310-52-0
C_ID C00057909
InChIKey GHVUZHWERYBEGZ-UHFFFAOYSA-N
InChICode InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-61-54(86-62)46(69)44(67)36(6)76-61/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3
SMILES O=C1CCCCCCCCCC(OC2C(OC3C(O1)C(C(C(O3)C)OC4OC(C(C(C4OC(C(CC)C)=O)OC5OC(C(C(C5O)O)O)C)OC6C(C(C(C(O6)C)OC(CCCCCCCCCCC)=O)O)O)C)O)C(C(C(O2)C)O)O)CCCCC
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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