Structure Database (LMSD)

Common Name
Digoxigenin
Systematic Name
3β,12β,14-trihydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120008
Formula
C23H34O5
Exact Mass
Calculate m/z
390.240625
Sum Composition
ST 23:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
SHIBSTMRCDJXLN-KCZCNTNESA-N
InChi (Click to copy)
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/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)C1

Other Databases

Wikipedia
Digoxigenin
CHEBI ID
42098
PubChem CID
15478
PDB ID
DOG

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 383.33
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.72
Molar Refractivity 105.14

Admin

Created at
-
Updated at
-