Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK07000008
Common Name4-Dedimethyl-6-dehydro-anhydrotetracycline
Systematic Name-
Synonyms-
Exact Mass
398.1114 (neutral)    Calculate m/z:
FormulaC20H18N2O7
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54719889
KEGG IDC06654
InChIKeyINUFQOJZVFLXMQ-RQHCSDSKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9?,14-,20-/m0/s1
Click to highlight InChI
SMILES
C12C(O)=C3C(C=CC=C3O)=C(C)C=1CC1[C@@](O)(C(=O)C(=C(O)[C@H]1N)C(=O)N)C2=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
353.99Topological Polar
Surface Area
184.17Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
7
 logP0.49Molar
Refractivity
101.81