Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30545
Common Name:	Micropine
Systematic Name:	6S-((deca-1E,3E,5E-trienyl)-2R-(hydroxymethyl)-piperidin-3R-ol
RefMet Name:	Micropine
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.2042 (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:	C16H27NO2
InChIKey:	YVWVILBCUPRAIC-LKFDHHINSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](CO)N1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608372
LIPID MAPS ID:	LMSP01080050
Plant Metabolite Hub(Pmhub):	MS000078811

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