Structure database (LMSD)

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LM IDLMPK07000006
Common Name4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
Systematic Name-
Synonyms-
Exact Mass
431.0408 (neutral)    Calculate m/z:
FormulaC20H14ClNO8
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54719887
KEGG IDC06626
InChIKeyQVXDDJGWOXLKSL-NKJPJYLMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7?,20-/m0/s1
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SMILES
[C@@]12(O)C(=O)C(=C(O)C(=O)C1CC1C(=C(O)C3C(=C(Cl)C=CC=3O)C=1C)C2=O)C(=O)N
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
364.35Topological Polar
Surface Area
175.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP1.16Molar
Refractivity
102.70