Metabolomics Structure Database

 
MW REGNO: 21204
Common Name:PA(O-18:0/0:0)
Systematic Name:1-octadecyl-glycero-3-phosphate
Synonyms: [PubChem Synonyms]
Exact Mass:
424.2954 (neutral)    Calculate m/z:
Formula:C21H45O6P
InChIKey:HUUYDUFSUADEJQ-OAQYLSRUSA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphates [GP10]
LIPID MAPS subclass:Monoalkylglycerophosphates [GP1006]
SMILES:CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:10432493
LIPID MAPS ID:LMGP10060004
HMDB ID:HMDB0011144
Chemspider ID:8607920
Plant Metabolite Hub(Pmhub):MS000243546

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 22  
van der Waals Molecular volume: 444.43 Å3 molecule-1  
Toplogical Polar Sufrace Area: 96.22 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 6  
logP: 7.22  
Molar Refractivity: 116.08  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 21  

Human Pathway links:

HMDB and KEGG 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

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