Structure database (LMSD)

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LM IDLMPK07000007
Common Name4-Dedimethylamino-4-oxo-anhydrotetracycline
Systematic Name-
Synonyms-
Exact Mass
397.0798 (neutral)    Calculate m/z:
FormulaC20H15NO8
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54719888
KEGG IDC06627
InChIKeyOJQSYBOSDDVFNO-REVXXAFSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9?,20-/m0/s1
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SMILES
C12C(O)=C3C(C=CC=C3O)=C(C)C=1CC1[C@@](O)(C(=O)C(=C(O)C1=O)C(=O)N)C2=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
349.14Topological Polar
Surface Area
175.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP0.45Molar
Refractivity
98.33