input word = C00003618

Metabolite InformationStructural formula
Name Digoxin
Formula C41H64O14
Mw 780.42960675
CAS RN 20830-75-5
C_ID C00003618 ,
InChIKey LTMHDMANZUZIPE-PIFRCJQCNA-N
InChICode InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21+,23+,24-,25+,26+,27-,28-,29-,30-,31+,33+,34+,35+,36-,37-,38+,39-,40-,41-/m0/s1
SMILES C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@]([C@@H](C1)O)([C@H](CC2)C1=CC(=O)OC1)C)O)C)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)O[C@H]1O[C@@H]([C@H]([C@H](C1)O)O[C@H]1O[C@H]([C@@H]([C@H](C1)O)O)C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeDigitalis lanata Ref.
PlantaePlantaginaceaeDigitalis orientalis Ref.
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