Metabolomics Structure Database

MW REGNO: 51291
Common Name:Pantothenol
Systematic Name:(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
RefMet Name:Pantothenol
Synonyms: [PubChem Synonyms]
Exact Mass:
205.1314 (neutral)    Calculate m/z:
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty amides [FA08]
LIPID MAPS subclass:N-acyl amines [FA0802]
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:131204
CHEBI ID:27373
KEGG ID:C05944
BMRB ID:bmse000445
NP-MRD ID(NMR):NP0002743
Plant Metabolite Hub(Pmhub):MS000000449

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 6  
van der Waals Molecular volume: 207.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 89.79 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 4  
logP: 0.01  
Molar Refractivity: 53.57  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 8  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite


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