Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51003
Common Name:	N-feruloylglycine
Systematic Name:	N-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]glycine;{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino}acetic acid
RefMet Name:	N-Feruloylglycine
Synonyms:	[PubChem Synonyms]
Exact Mass:	251.0794 (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:	C12H13NO5
InChIKey:	CLGNQAIRBLDHIN-HWKANZROSA-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:	N-acyl-alpha amino acids [C0002402]
SMILES:	COc1cc(ccc1O)/C=C/C(=O)NCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280527
CHEBI ID:	17691
HMDB ID:	HMDB0059747
Plant Metabolite Hub(Pmhub):	MS000017595
PhytoHub ID:	PHUB001173

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	232.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.86 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.90
Molar Refractivity:	64.83
Fraction sp3 Carbons:	0.17
sp3 Carbons:	2

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