Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201478
Common Name:	3-Hydroxyhexanoylcarnitine
Systematic Name:	(3R)-3-[3-hydroxyhexanoyl]oxy-4-(trimethylammonio)butanoate
RefMet Name:	CAR 6:0;3OH
Synonyms:	3-Hydroxyhexanoyl-L-carnitine [PubChem Synonyms]
Exact Mass:	275.1733 (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:	C13H25NO5
InChIKey:	VYEONLJQPYRKAN-RRKGBCIJSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty esters
LIPID MAPS subclass:	Acyl carnitines
SMILES:	CCCC(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:	156908002
CHEBI ID:	174063
HMDB ID:	HMDB0013131

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