Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	15074
Common Name:	PC(P-18:1(9Z)/0:0)
Systematic Name:	1-(1Z,9Z-octadecadienyl)-sn-glycero-3-phosphocholine
RefMet Name:	LPC P-18:1(9Z)
Synonyms:	LPC(p18:1); LPC(O-18:2(1Z,9Z)); 1-(1Z,9Z-octadienyl)-lysophosphatidylcholine; PC(P-18:1/0:0) [PubChem Synonyms]
Exact Mass:	505.3532 (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:	C26H52NO6P
InChIKey:	KJUNGQXFZYMUOH-FKWLWHCOSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	1Z-alkenylglycerophosphocholines [GP0107]
SMILES:	CCCCCCCC/C=CCCCCCC/C=COC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24779513
LIPID MAPS ID:	LMGP01070012
CHEBI ID:	84753
HMDB ID:	HMDB0010408
Chemspider ID:	24766541

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.