Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13550
Common Name:	PC(18:1(9Z)/20:0)
Systematic Name:	1-(9Z-octadecenoyl)-2-eicosanoyl-sn-glycero-3-phosphocholine
RefMet Name:	PC 18:1(9Z)/20:0
Synonyms:	3,5,8-Trioxa-4-phosphaoctacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxo-9-octadecenyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]-; PC(18:1/20:0) [PubChem Synonyms]
Exact Mass:	815.6404 (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:	C46H90NO8P
InChIKey:	MXRBMASUAJMEIJ-FHLWKLDVSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24778945
LIPID MAPS ID:	LMGP01010902
CHEBI ID:	86172
HMDB ID:	HMDB0008109
Chemspider ID:	24766771

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.