Metabolomics Structure Database

 
MW REGNO: 55530
Common Name:(S)-3-hydroxyhexanoic acid
Systematic Name:(3S)-3-hydroxyhexanoic acid
RefMet Name:3S-Hydroxyhexanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
132.0786 (neutral)    Calculate m/z:
Formula:C6H12O3
InChIKey:HPMGFDVTYHWBAG-YFKPBYRVSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Hydroxy fatty acids [FA0105]
SMILES:CCC[C@@H](O)CC(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11829482
LIPID MAPS ID:LMFA01050432
CHEBI ID:37049
HMDB ID:HMDB0061652
EPA CompTox DB:DTXCID701007909

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 136.09 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.91  
Molar Refractivity: 33.68  
Fraction sp3 Carbons: 0.83  
sp3 Carbons: 5  

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

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