LIPID MAPS

Structure Database (LMSD)

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Common Name

Digoxin

Systematic Name

3β,12β,14-trihydroxy-5β-card-20(22)-enolide 3-O-(tris-β-D-digitoxoside)

Synonyms

LM ID

LMST01120023

Formula

C₄₁H₆₄O₁₄

Exact Mass

Calculate m/z

780.42961

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Digitalis lanata (#49450)

Magnoliopsida (#3398)

Drugs for atrial fibrillation. Digoxin comes from Digitalis lanata.,
BMJ, 1996

Pubmed ID: 8611904

DOI: 10.1136/bmj.312.7035.912

String Representations

InChiKey (Click to copy)

LTMHDMANZUZIPE-PUGKRICDSA-N

InChi (Click to copy)

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+/m1/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@@]2(C)[C@]3(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)C1