Metabolomics Structure Database

 
MW REGNO: 18573
Common Name:PG(16:0/16:0)
Systematic Name:1,2-dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
RefMet Name:PG 16:0/16:0
Synonyms: [PubChem Synonyms]
Exact Mass:
722.5098 (neutral)    Calculate m/z:
Formula:C38H75O10P
InChIKey:BIABMEZBCHDPBV-MPQUPPDSSA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphoglycerols [GP04]
LIPID MAPS subclass:Diacylglycerophosphoglycerols [GP0401]
SMILES:CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:446440
LIPID MAPS ID:LMGP04010986
CHEBI ID:73205
HMDB ID:HMDB0010570
Chemspider ID:393791
Plant Metabolite Hub(Pmhub):MS000000349

Calculated physicochemical properties (?):

Heavy Atoms: 49  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 40  
van der Waals Molecular volume: 768.41 Å3 molecule-1  
Toplogical Polar Sufrace Area: 148.82 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 10  
logP: 11.77  
Molar Refractivity: 199.13  
Fraction sp3 Carbons: 0.95  
sp3 Carbons: 36  

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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