Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43298
Common Name:	Amoxicillin
Systematic Name:	(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
RefMet Name:	Amoxicillin
Synonyms:	[PubChem Synonyms]
Exact Mass:	365.1045 (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:	C16H19N3O5S
InChIKey:	LSQZJLSUYDQPKJ-NJBDSQKTSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Penicillins [C0000174]
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)NC(=O)[C@@H](c1ccc(cc1)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	33613
CHEBI ID:	2676
HMDB ID:	HMDB0015193
KEGG ID:	C06827
Chemspider ID:	31006
EPA CompTox DB:	DTXCID50196700
Plant Metabolite Hub(Pmhub):	MS000001391

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	317.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	132.96 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	1.17
Molar Refractivity:	92.74
Fraction sp3 Carbons:	0.44
sp3 Carbons:	7

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