Metabolomics Structure Database

 
MW REGNO: 1334
Common Name:21-hydroxy-heneicosanoic acid
Systematic Name:21-hydroxy-heneicosanoic acid
RefMet Name:21-Hydroxy-heneicosanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
342.3134 (neutral)    Calculate m/z:
Formula:C21H42O3
InChIKey:NENJNFMRWQAPAC-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Hydroxy fatty acids [FA0105]
SMILES:OCCCCCCCCCCCCCCCCCCCCC(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5282920
LIPID MAPS ID:LMFA01050076
CHEBI ID:79195
Plant Metabolite Hub(Pmhub):MS000239861

Calculated physicochemical properties (?):

Heavy Atoms: 24  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 20  
van der Waals Molecular volume: 395.59 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 6.76  
Molar Refractivity: 102.93  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 20  

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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