Structure database (LMSD)

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LM IDLMPK07000009
Common NameDMG-MINO
Systematic Name9-(N,N-dimethylglycylamido)minocycline
Synonyms-
Exact Mass
557.2486 (neutral)    Calculate m/z:
FormulaC27H35N5O8
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54704423
KEGG IDC12011
CHEBI ID29569
InChIKeyCTFJMTPWQZXWGH-ISIOAQNYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1
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SMILES
C1=C(NC(=O)CN(C)C)C(O)=C2C(=O)C3=C(O)[C@]4(O)C(=O)C(=C([C@H]([C@]4([H])C[C@]3([H])CC2=C1N(C)C)N(C)C)O)C(N)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings4Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
516.88Topological Polar
Surface Area
196.97Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP0.54Molar
Refractivity
146.70