Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C25H48O9
InChIKey:	DWKQIHQQZYILDB-CETRGASCSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	53483072
CHEBI ID:	63769

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.