Metabolomics Structure Database

 
MW REGNO: 62952
Common Name:1-palmitoyl-3-alpha-D-galactosyl-sn-glycerol
Systematic Name:(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl hexadecanoate
Synonyms:(2S)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl palmitate; 1-O-hexadecanoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol; 1-O-hexadecanoyl-3-O-(alpha-D-galactosyl)-sn-glycerol; 1-O-palmitoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol; 1-O-palmitoyl-3-O-(alpha-D-galactosyl)-sn-glycerol; 1-hexadecanoyl-3-alpha-D-galactosyl-sn-glycerol; 3-O-alpha-D-Galp-1-O-Pal-sn-GRO; 3-O-alpha-D-galactopyranosyl-1-O-palmitoyl-sn-glycerol [PubChem Synonyms]
Exact Mass:
492.3298 (neutral)    Calculate m/z:
Formula:C25H48O9
InChIKey:DWKQIHQQZYILDB-CETRGASCSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
SMILES:CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:53483072
CHEBI ID:63769

Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 21  
van der Waals Molecular volume: 505.17 Å3 molecule-1  
Toplogical Polar Sufrace Area: 147.98 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 9  
logP: 4.76  
Molar Refractivity: 131.54  
Fraction sp3 Carbons: 0.96  
sp3 Carbons: 24  

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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