input word = C00003617

Metabolite InformationStructural formula
Name Digitoxin
Formula C41H64O13
Mw 764.43469213
CAS RN 71-63-6
C_ID C00003617 ,
InChIKey WDJUZGPOPHTGOT-WBSNBZLTNA-N
InChICode InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21+,22-,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@](CC1)([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 purpurea Ref.
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