Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156677
Common Name:	Suberoyl-L-carnitine
Systematic Name:	(3R)-3-(7-carboxyheptanoyloxy)-4-(trimethylammonio)butanoate
RefMet Name:	CAR DC8:0
Synonyms:	CAR DC 8:0 [PubChem Synonyms]
Exact Mass:	317.1838 (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:	C15H27NO6
InChIKey:	YVWVEIPYMGBQPE-GFCCVEGCSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acid esters
ClassyFire direct parent:	Acyl carnitines
SMILES:	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	71752223
CHEBI ID:	165630

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