Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30486
Common Name:	Sphinganine-phosphate
Systematic Name:	Sphinganine-1-phosphate
RefMet Name:	Sphinganine 1-phosphate
Synonyms:	Dihydrosphingosine phosphate [PubChem Synonyms]
Exact Mass:	381.2644 (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:	C18H40NO5P
InChIKey:	YHEDRJPUIRMZMP-ZWKOTPCHSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base 1-phosphates [SP0105]
MoNA MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)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:	644260
LIPID MAPS ID:	LMSP01050002
CHEBI ID:	16893
HMDB ID:	HMDB0001383
KEGG ID:	C01120
Chemspider ID:	559277
METLIN ID:	3512
MetaCyc ID:	CPD-649
Plant Metabolite Hub(Pmhub):	MS000017106

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	394.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.01 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	5.46
Molar Refractivity:	103.53
Fraction sp3 Carbons:	1.00
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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