Metabolomics Structure Database

MW REGNO: 50624
Common Name:Pantetheine
Systematic Name:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
RefMet Name:Pantetheine
Synonyms:(R)-pantetheine; D-Pantetheine; Lactobacillus bulgaricus factor [PubChem Synonyms]
Exact Mass:
278.1300 (neutral)    Calculate m/z:
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:Beta amino acids and derivatives [C0001878]
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439322
CHEBI ID:16753
KEGG ID:C00831
MetaCyc ID:CPD-511
Plant Metabolite Hub(Pmhub):MS000016551

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 8  
van der Waals Molecular volume: 269.25 Å3 molecule-1  
Toplogical Polar Sufrace Area: 98.66 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 4  
logP: 0.34  
Molar Refractivity: 73.84  
Fraction sp3 Carbons: 0.82  
sp3 Carbons: 9  

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