Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21329
Common Name:	Minocycline
Systematic Name:	(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
RefMet Name:	Minocycline
Synonyms:	[PubChem Synonyms]
Exact Mass:	457.1849 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C23H27N3O7
InChIKey:	DYKFCLLONBREIL-KVUCHLLUSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Linear tetracyclines [PK07]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)c1ccc(c2c1C[C@H]1C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)N(C)C)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	419.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	164.63 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	0.76
Molar Refractivity:	119.03
Fraction sp3 Carbons:	0.43
sp3 Carbons:	10

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