Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201479
Common Name:	3-Hydroxyoctanoylcarnitine
Systematic Name:	3-(3-hydroxyoctanoyloxy)-4-(trimethylammonio)butanoate
RefMet Name:	CAR 8:0;3OH
Synonyms:	CAR 8:0; 3OH [PubChem Synonyms]
Exact Mass:	303.2046 (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:	C15H29NO5
InChIKey:	LUBMSOHGUAAXAM-ZGTCLIOFSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty esters
LIPID MAPS subclass:	Acyl carnitines
SMILES:	CCCCCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	86583357
CHEBI ID:	84100
HMDB ID:	HMDB0061634

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