Structure database (LMSD)

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LM IDLMPK07000004
Common NameChlortetracycline (W)
Systematic Name-
Synonyms-
Exact Mass
478.1143 (neutral)    Calculate m/z:
FormulaC22H23ClN2O8
CategoryPolyketides [PK]
Main ClassLinear tetracyclines [PK07]
Sub Class-
PubChem CID54675777
KEGG IDC06571
CAYMAN ID23302
InChIKeyCYDMQBQPVICBEU-XRNKAMNCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)1
8(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3
,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
SMILES[C@@]12([H])C[C@@]3([H])C(C(=O)C4C(=C(Cl)C=CC=4O)[C@]3(O)C)=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 Bonds2
 van der Waals
Molecular Volume
415.23Topological Polar
Surface Area
181.62Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP1.01Molar
Refractivity
115.57