Metabolomics Structure Database

 
MW REGNO: 21331
Common Name:Oxytetracycline
Systematic Name:(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
RefMet Name:Oxytetracycline
Synonyms: [PubChem Synonyms]
Exact Mass:
460.1482 (neutral)    Calculate m/z:
Formula:C22H24N2O9
InChIKey:IWVCMVBTMGNXQD-PXOLEDIWSA-N
LIPID MAPS Category:Polyketides [PK]
LIPID MAPS mainclass:Linear tetracyclines [PK07]
Massbank MS spectra:View MS spectra
SMILES:C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@H]([C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)[C@H]([C@H]12)O)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:54675779
LIPID MAPS ID:LMPK07000005
CHEBI ID:133011
HMDB ID:HMDB0014733
KEGG ID:C06624
EPA CompTox DB:DTXCID70196666
Plant Metabolite Hub(Pmhub):MS000000886

Calculated physicochemical properties (?):

Heavy Atoms: 33  
Rings: 4  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 408.81 Å3 molecule-1  
Toplogical Polar Sufrace Area: 201.85 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 10  
logP: -0.38  
Molar Refractivity: 112.47  
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

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