Metabolomics Structure Database

 
MW REGNO: 16431
Common Name:PS(12:0/12:0)
Systematic Name:1,2-didodecanoyl-sn-glycero-3-phosphoserine
RefMet Name:PS 12:0/12:0
Synonyms:Dilauroyl phosphatidylserine; L-Serine, 2,3-bis[(1-oxododecyl)oxy]propyl hydrogen phosphate (ester), (R)-; Dilauroylphosphatidylserine [PubChem Synonyms]
Exact Mass:
623.3798 (neutral)    Calculate m/z:
Formula:C30H58NO10P
InChIKey:RHODCGQMKYNKED-SXOMAYOGSA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphoserines [GP03]
LIPID MAPS subclass:Diacylglycerophosphoserines [GP0301]
SMILES:CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:9547089
LIPID MAPS ID:LMGP03010027
CHEBI ID:65247

Calculated physicochemical properties (?):

Heavy Atoms: 42  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 32  
van der Waals Molecular volume: 638.37 Å3 molecule-1  
Toplogical Polar Sufrace Area: 171.68 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 10  
logP: 8.43  
Molar Refractivity: 164.22  
Fraction sp3 Carbons: 0.90  
sp3 Carbons: 27  

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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