input word = C00043995

Metabolite InformationStructural formula
Name Uttroside B
Formula C56H94O28
Mw 1214.59316242
CAS RN 88048-09-3
C_ID C00043995 ,
InChIKey FJLUJBDSFBGOPL-WOSPBLIUNA-N
InChICode InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,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-/m1/s1
SMILES C1[C@H]2[C@H]([C@H]3[C@](C1)([C@@H]1[C@H](C3)O[C@@]([C@H]1C)(CC[C@@H](C)CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)C)CC[C@@H]1[C@@]2(CC[C@@H](C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)CO)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAgavaceaePolianthes tuberosa Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
PlantaeSolanaceaeSolanum nigrum L. Ref.
PlantaeZygophyllaceaeTribulus terrestris Ref.
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