Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2157
Common Name:	DL-3-hydroxy stearic acid
Systematic Name:	3-hydroxy-octadecanoic acid
RefMet Name:	3-Hydroxystearic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.2664 (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:	C18H36O3
InChIKey:	POMQYTSPMKEQNB-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCCCCCCCC(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:	5282907
LIPID MAPS ID:	LMFA02000121
CHEBI ID:	50578
Natural Products Atlas ID:	NP005900
NP-MRD ID(NMR):	NP0023408
Plant Metabolite Hub(Pmhub):	MS000119562

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