Metabolomics Structure Database

 
MW REGNO: 30487
Common Name:Phytosphingosine 1-phosphate
Systematic Name:(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl dihydrogen phosphate
RefMet Name:Phytosphingosine 1-phosphate
Synonyms:PhS1P [PubChem Synonyms]
Exact Mass:
397.2593 (neutral)    Calculate m/z:
Formula:C18H40NO6P
InChIKey:AYGOSKULTISFCW-KSZLIROESA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Sphingoid bases [SP01]
LIPID MAPS subclass:Sphingoid base 1-phosphates [SP0105]
SMILES:CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(O)(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:10883829
LIPID MAPS ID:LMSP01050003
CHEBI ID:46970
HMDB ID:HMDB0012280

Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 18  
van der Waals Molecular volume: 403.53 Å3 molecule-1  
Toplogical Polar Sufrace Area: 133.24 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 6  
logP: 4.72  
Molar Refractivity: 105.43  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 18  

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

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