Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1313
Common Name:	beta-hydroxylauric acid
Systematic Name:	3-hydroxy-dodecanoic acid
RefMet Name:	3-Hydroxydodecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	216.1725 (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:	C12H24O3
InChIKey:	MUCMKTPAZLSKTL-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCC(CC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94216
LIPID MAPS ID:	LMFA01050037
CHEBI ID:	36206
HMDB ID:	HMDB0000387
Chemspider ID:	85026
METLIN ID:	5376
NP-MRD ID(NMR):	NP0000820
Plant Metabolite Hub(Pmhub):	MS000043612

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