input word = C00055450

Metabolite InformationStructural formula
Name Capsianoside IX
Formula C56H94O30
Mw 1246.58299167
CAS RN 919121-12-3
C_ID C00055450
InChIKey YNXBNICISLIKLI-NMHHAJKESA-N
InChICode InChI=1S/C56H94O30/c1-8-56(7,86-55-49(85-54-44(72)39(67)35(63)29(19-58)80-54)46(74)47(30(20-59)81-55)83-53-43(71)38(66)34(62)28(18-57)79-53)17-11-16-24(3)13-9-12-23(2)14-10-15-25(4)21-75-51-45(73)40(68)48(84-52-42(70)37(65)33(61)27(6)78-52)31(82-51)22-76-50-41(69)36(64)32(60)26(5)77-50/h8,12,15-16,26-55,57-74H,1,9-11,13-14,17-22H2,2-7H3/b23-12+,24-16+,25-15-/t26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+/m0/s1
SMILES C/C(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O1)=C/CC/C(C)=C/CC/C(C)=C/CC[C@](C=C)(C)O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@H](O)[C@H]4O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeCapsicum annuum Ref.
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