Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK07000001
Common NameDoxycycline
Systematic Name-
Synonyms-
Exact Mass
444.1533 (neutral)    Calculate m/z:
FormulaC22H24N2O8
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54671203
KEGG IDC06973
HMDB IDHMDB0014399
CHEBI ID2566
InChIKeyJBIWCJUYHHGXTC-AKNGSSGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(2
8)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23
,31)/t7-,10+,14+,15-,17-,22-/m0/s1
SMILES[C@@]12([H])[C@H]([C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@H]3C)=C([C@]1(O)C(=O)C(=C(
[C@H]2N(C)C)O)C(=O)N)O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
400.02Topological Polar
Surface Area
181.62Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP0.51Molar
Refractivity
111.31