Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30556
Common Name:	Sphingofungin A
Systematic Name:	2S-guanidino-3R,4R,5S,14R-tetrahydroxyicos-6E-enoic acid
RefMet Name:	Sphingofungin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	431.2995 (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:	C21H41N3O6
InChIKey:	FFZVMOYYSHXZHW-MXSQXUFFSA-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:	CCCCCC[C@@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(N)=N)C(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608378
LIPID MAPS ID:	LMSP01080061
CHEBI ID:	187204
NP-MRD ID(NMR):	NP0005172

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