Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201481
Common Name:	3-Hydroxyoleoylcarnitine
Systematic Name:	3-[(Z)-3-hydroxyoctadec-9-enoyl]oxy-4-(trimethylammonio)butanoate
RefMet Name:	CAR 18:1(9Z);3OH
Synonyms:	[PubChem Synonyms]
Exact Mass:	441.3454 (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:	C25H47NO5
InChIKey:	YBCVTTMMURGSEY-LMLDZDDJSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acid esters
ClassyFire direct parent:	Acyl carnitines
SMILES:	CCCCCCCC/C=C\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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External database links:

PubChem CID:	71464558
CHEBI ID:	73076
HMDB ID:	HMDB0240761

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