Metabolomics Structure Database

 
MW REGNO: 1847
Common Name:2S-aminoheptanoic acid
Systematic Name:2S-aminoheptanoic acid
RefMet Name:2S-Aminoheptanoic acid
Synonyms:Heptanoic acid, 2-amino-, (S)-; (S)-2-Aminoheptanoic acid; L-2-Aminoheptanoic acid; L-Homonorleucine [PubChem Synonyms]
Exact Mass:
145.1103 (neutral)    Calculate m/z:
Formula:C7H15NO2
InChIKey:RDFMDVXONNIGBC-LURJTMIESA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Amino fatty acids [FA0110]
SMILES:CCCCC[C@@H](C(=O)O)N
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5312965
LIPID MAPS ID:LMFA01100014
CHEBI ID:40682
HMDB ID:HMDB0094649
Plant Metabolite Hub(Pmhub):MS000040878

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 155.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.32 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 1.26  
Molar Refractivity: 40.27  
Fraction sp3 Carbons: 0.86  
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

  logo