Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34360
Common Name:	Psychosine sulfate
Systematic Name:	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside 6-(hydrogen sulfate)
RefMet Name:	Psychosine sulfate
Synonyms:	(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside; Psychosine sulfate; psychosine sulfate [PubChem Synonyms]
Exact Mass:	541.2921 (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:	C24H47NO10S
InChIKey:	UIEYIJKBVSNMMH-PIIMIWFASA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Amphoteric glycosphingolipids [SP08]
SMILES:	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](COS(=O)(=O)O)O1)O)O)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280538
LIPID MAPS ID:	LMSP08000002
CHEBI ID:	17507
HMDB ID:	HMDB0013046
KEGG ID:	C02744
MetaCyc ID:	CPD-518
Plant Metabolite Hub(Pmhub):	MS000017655

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	526.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	191.07 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	10
logP:	5.40
Molar Refractivity:	138.81
Fraction sp3 Carbons:	0.92
sp3 Carbons:	22

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