Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156018
Common Name:	Tetracontanoic acid
Systematic Name:	Tetracontanoic acid
RefMet Name:	Tetracontanoic acid
Synonyms:	FA 40:0 [PubChem Synonyms]
Exact Mass:	592.6158 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C40H80O2
InChIKey:	CWXZMNMLGZGDSW-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty acids and conjugates [C0000262]
ClassyFire direct parent:	Very long-chain fatty acids
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:

14324899

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