Metabolomics Structure Database

 
MW REGNO: 899
Common Name:4-heptynoic acid
Systematic Name:4-heptynoic acid
RefMet Name:4-Heptynoic acid
Synonyms:4-Heptynoic acid [PubChem Synonyms]
Exact Mass:
126.0681 (neutral)    Calculate m/z:
Formula:C7H10O2
InChIKey:RMARLPSMJOHGLI-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
SMILES:CCC#CCCC(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5312628
LIPID MAPS ID:LMFA01030489
CHEBI ID:165470

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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