Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30529
Common Name:	Halaminol A
Systematic Name:	1-deoxy-tetradecasphing-13-enine
RefMet Name:	Halaminol A
Synonyms:	[PubChem Synonyms]
Exact Mass:	227.2249 (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:	C14H29NO
InChIKey:	KLWPMNOQFSPVII-UONOGXRCSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=CCCCCCCCCC[C@H]([C@H](C)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10059639
LIPID MAPS ID:	LMSP01080034
CHEBI ID:	137092
NP-MRD ID(NMR):	NP0026009
Marine Natural Products DB:	CMNPD11819
Plant Metabolite Hub(Pmhub):	MS000072462

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