Metabolomics Structure Database

 
MW REGNO: 21330
Common Name:Chlortetracycline
Systematic Name:(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
RefMet Name:Chlortetracycline
Synonyms: [PubChem Synonyms]
Exact Mass:
478.1143 (neutral)    Calculate m/z:
Formula:C22H23ClN2O8
InChIKey:CYDMQBQPVICBEU-XRNKAMNCSA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Linear tetracyclines [PK07]
Massbank MS spectra:View MS spectra
SMILES:C[C@@]1([C@H]2C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C2C(=O)c2c(ccc(c12)Cl)O)O)O)C(=O)N)O)N(C)C)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:54675777
LIPID MAPS ID:LMPK07000004
CHEBI ID:27644
KEGG ID:C06571
EPA CompTox DB:DTXCID60197021
Plant Metabolite Hub(Pmhub):MS000001474

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 4  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 415.23 Å3 molecule-1  
Toplogical Polar Sufrace Area: 181.62 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 9  
logP: 1.01  
Molar Refractivity: 115.57  
Fraction sp3 Carbons: 0.41  
sp3 Carbons: 9  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

  logo