Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30511
Common Name:	Aplidiasphingosine
Systematic Name:	2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol
RefMet Name:	Aplidiasphingosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	369.3243 (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:	C22H43NO3
InChIKey:	ASNURABVVXFZSH-CGWCWHFRSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	CC(=CCC(C(C)CCC/C(=C/CCC(C)C[C@H]([C@H](CO)N)O)/C)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608352
LIPID MAPS ID:	LMSP01080016
CHEBI ID:	73894
Marine Natural Products DB:	CMNPD3065
Plant Metabolite Hub(Pmhub):	MS000041923

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