Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	14671
Common Name:	PC(O-16:0/2:0)
Systematic Name:	1-hexadecyl-2-acetyl-sn-glycero-3-phosphocholine
Synonyms:	PAF; Platelet-activating factor; 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-, inner salt, 4-oxide, (R)-; 1-O-Hexadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-Hexadecyl-2-O-acetyl-sn-glycero-3-phosphocholine; 1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine; 1-O-Hexadecyl-platelet-activating factor; Blood platelet-activating factor; Blood platelet-activating factor acether; C16-PAF; C16-PAF acether; PAF; PAF acether; Platelet-activating factor; Platelet-activating factor acether [PubChem Synonyms]
Exact Mass:	523.3638 (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:	C26H54NO7P
InChIKey:	HVAUUPRFYPCOCA-AREMUKBSSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1-alkyl,2-acylglycerophosphocholines [GP0102]
SMILES:	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	108156
LIPID MAPS ID:	LMGP01020046
CHEBI ID:	44811
HMDB ID:	HMDB0062195
Plant Metabolite Hub(Pmhub):	MS000241471

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.