Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66274
Common Name:	Oseltamivir acid
Systematic Name:	(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Synonyms:	GS 4071; Ro 64-0802; oseltamivir carboxylate [PubChem Synonyms]
Exact Mass:	284.1736 (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:	C14H24N2O4
InChIKey:	NENPYTRHICXVCS-YNEHKIRRSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Gamma amino acids and derivatives [C0001880]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	449381
CHEBI ID:	73139
EPA CompTox DB:	DTXCID20217936

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	287.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	101.65 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	1.95
Molar Refractivity:	77.21
Fraction sp3 Carbons:	0.71
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