Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30479
Common Name:	Dehydrophytosphingosine
Systematic Name:	4R-hydroxysphing-8E-enine
RefMet Name:	Dehydrophytosphingosine
Synonyms:	4-hydroxy-8-sphingenine [PubChem Synonyms]
Exact Mass:	315.2773 (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:	C18H37NO3
InChIKey:	CQKNELOTFUSOTP-HMTIOLNVSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	4-Hydroxysphinganines (Phytosphingosines) [SP0103]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)N)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14757418
LIPID MAPS ID:	LMSP01030002
CHEBI ID:	20386
HMDB ID:	HMDB0038057
Plant Metabolite Hub(Pmhub):	MS000015133

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