Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67763
Common Name:	BENALAXYL
Systematic Name:	methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
Synonyms:	Galben; Benalaxyl [BSI:ISO]; Caswell No. 471AC; EINECS 275-728-7 [PubChem Synonyms]
Exact Mass:	325.1678 (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:	C20H23NO3
InChIKey:	CJPQIRJHIZUAQP-UHFFFAOYSA-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:	Alpha amino acid esters [C0000394]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cccc(C)c1N(C(C)C(=O)OC)C(=O)Cc1ccccc1
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	51369
HMDB ID:	HMDB0248940
KEGG ID:	C10929
Plant Metabolite Hub(Pmhub):	MS000002513

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	324.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.61 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.73
Molar Refractivity:	95.54
Fraction sp3 Carbons:	0.30
sp3 Carbons:	6

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