input word = C00054843

Metabolite InformationStructural formula
Name Capsianoside XVII
Formula C44H74O21
Mw 938.47225943
CAS RN 1033772-77-8
C_ID C00054843
InChIKey OEXNWSIXBSIJSR-XOZHZZGWSA-N
InChICode InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11,14,16-20H2,2-6H3/b21-12+,22-13-,25-15-/t23-,24-,26+,27+,28-,29-,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
SMILES C/C(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)CO[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)=C/CC/C(C)=C/CC/C(CO)=C/CC[C@@](C=C)(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSolanaceaeCapsicum annuum var. grossum Ref.
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