Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30478
Common Name:	Phytosphingosine
Systematic Name:	4R-hydroxysphinganine
RefMet Name:	Phytosphingosine
Synonyms:	4-hydroxysphinganine [PubChem Synonyms]
Exact Mass:	317.2930 (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:	C18H39NO3
InChIKey:	AERBNCYCJBRYDG-KSZLIROESA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	4-Hydroxysphinganines (Phytosphingosines) [SP0103]
SMILES:	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	122121
LIPID MAPS ID:	LMSP01030001
CHEBI ID:	46961
HMDB ID:	HMDB0004610
KEGG ID:	C12144
Chemspider ID:	108921
METLIN ID:	7066
MetaCyc ID:	PHYTOSPINGOSINE
EPA CompTox DB:	DTXCID60200847
Plant Metabolite Hub(Pmhub):	MS000007247

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