Metabolomics Structure Database

 
MW REGNO: 90892
Common Name:PC(21:0/2:0)
Systematic Name:1-heneicosanoyl-2-acetyl-sn-glycero-3-phosphocholine
RefMet Name:PC 21:0/2:0
Synonyms: [PubChem Synonyms]
Exact Mass:
607.4213 (neutral)    Calculate m/z:
Formula:C31H62NO8P
InChIKey:JGJZEHJLMUMRJK-SSEXGKCCSA-N
LIPID MAPS Category:Glycerophospholipids [GP]
LIPID MAPS mainclass:Glycerophosphocholines [GP01]
LIPID MAPS subclass:Diacylglycerophosphocholines [GP0101]
SMILES:CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:145717784
LIPID MAPS ID:LMGP20019CY6

Calculated physicochemical properties:

No data available

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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