Structure database (LMSD)

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LM IDLMPK07000002
Common NameMinocycline (W)
Systematic Name-
Synonyms-
Exact Mass
457.1849 (neutral)    Calculate m/z:
FormulaC23H27N3O7
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54675783
KEGG IDC07225
HMDB IDHMDB0015152
CHEBI ID50694
InChIKeyDYKFCLLONBREIL-KVUCHLLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22
(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,
(H2,24,32)/t9-,11-,17-,23-/m0/s1
SMILES[C@@]12([H])C[C@@]3([H])C(C(=O)C4=C(C(N(C)C)=CC=C4O)C3)=C(O)[C@]1(O)C(=O)C(=C(O)
[C@H]2N(C)C)C(=O)N
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
419.53Topological Polar
Surface Area
164.63Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP0.76Molar
Refractivity
119.03