input word = C00057907

Metabolite InformationStructural formula
Name Simonin I
Formula C69H112O21
Mw 1276.76961064
CAS RN 151310-50-8
C_ID C00057907
InChIKey NHOPECZLVANNBO-HBSCQBRPSA-N
InChICode InChI=1S/C69H112O21/c1-8-11-14-16-17-18-21-25-33-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-32-23-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-19-20-24-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+
SMILES O=C1CCCCCCCCCC(CCCCC)OC2C(C(O)C(O)C(C)O2)OC3C(C(O)C(OC4OC(C)C(OC5OC(C)C(OC(CCCCCCCCCCC)=O)C(O)C5OC(/C=C/C6=CC=CC=C6)=O)C(O)C4OC(CCCCCCC)=O)C(C)O3)O1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeConvolvulaceaeIpomoea batatas Ref.
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