Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	13547
Common Name:	PC(18:1(9Z)/18:2(9Z,12Z))
Systematic Name:	1-(9Z-octadecenoyl)-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
RefMet Name:	PC 18:1(9Z)/18:2(9Z,12Z)
Synonyms:	3,5,9-Trioxa-4-phosphaheptacos-18-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9,12-octadecadienyl)oxy]-, inner salt, 4-oxide, [R-(Z,Z,Z)]-; Choline, hydroxide, dihydrogen phosphate, inner salt, ester with 1-oleo-2-linolein, L-(+)- (8CI); Linolein, 1-oleo-2-, dihydrogen phosphate, ester with choline hydroxide, inner salt, L-(+)-; Olein, 2-linoleo-1-, dihydrogen phosphate, ester with choline hydroxide, inner salt, L-(+)-; PC(18:1/18:2) [PubChem Synonyms]
Exact Mass:	783.5778 (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:	C44H82NO8P
InChIKey:	GDWULUGDXGHJIJ-VJHNMZKJSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphocholines [GP01]
LIPID MAPS subclass:	Diacylglycerophosphocholines [GP0101]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=CC/C=CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24778939
LIPID MAPS ID:	LMGP01010895
CHEBI ID:	74670
HMDB ID:	HMDB0008105
Chemspider ID:	24766767
Plant Metabolite Hub(Pmhub):	MS000015351

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.