Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1837
Common Name:	11-amino-undecanoic acid
Systematic Name:	11-amino-undecanoic acid
RefMet Name:	11-Aminoundecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	201.1729 (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:	C11H23NO2
InChIKey:	GUOSQNAUYHMCRU-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Amino fatty acids [FA0110]
Massbank MS spectra:	View MS spectra
SMILES:	C(CCCCCN)CCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17083
LIPID MAPS ID:	LMFA01100004
CHEBI ID:	82387
HMDB ID:	HMDB0032669
KEGG ID:	C19325
Plant Metabolite Hub(Pmhub):	MS000013846

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	224.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.32 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.83
Molar Refractivity:	58.73
Fraction sp3 Carbons:	0.91
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