Structure Database (LMSD)

Common Name
digitalin
Systematic Name
3β-(4-O-β-D-glucopyranosyl-3-O-methyl-6-deoxy-β-D-galactopyranosyloxy)-14,16β-dihydroxy-5β-card-20(22)-enolide
Synonyms
  • Digitalin
  • Gitoxigenin 3-O-glucosyldigitaloside
  • Glucostrospeside
LM ID
LMST01120015
Status
Active
Exact Mass
Calculate m/z
712.36701
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CKNOLMVLQUPVMU-YMMLYESFSA-N
InChi (Click to copy)
InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@]3(O)C[C@H](O)[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@H]2[C@H](O)[C@@H](OC)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](C)O2)C1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 7
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 662.62
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.20
Molar Refractivity 179.40

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Created at
-
Updated at
30th Aug 2021