input word = C00003574

Metabolite InformationStructural formula
Name Digitonin
Formula C56H92O29
Mw 1228.57242698
CAS RN 11024-24-1
C_ID C00003574 ,
InChIKey UVYVLBIGDKGWPX-JKEJSWSMNA-N
InChICode InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,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 [C@@H]1([C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H]1[C@H]([C@H]2O)O[C@]2([C@H]1C)OC[C@@H](CC2)C)C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeDigitalis lanata Ehrh. Ref.
PlantaePlantaginaceaeDigitalis purpurea Ref.
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