RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0134868
RefMet name	PC 16:0/18:0
Alternative name	PC(16:0/18:0)
Synonyms	PubChem Synonyms
Sum Composition	PC 34:0	View other entries in RefMet with this sum composition
Exact mass	761.593457 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C42H84NO8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	13386 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	PZNPLUBHRSSFHT-RRHRGVEJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	PC (Phosphatidylcholines)
Distribution of PC 16:0/18:0 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting PC 16:0/18:0
External Links
Pubchem CID	24778686
LIPID MAPS	LMGP01010573
ChEBI ID	73000
KEGG ID	C00157
HMDB ID	HMDB0007970
Chemspider ID	24766643
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Abbrev	# of Studies	Refmet name(exact structures)	Systematic name
PC 34:0	92	PC 16:0/18:0	1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
PC 34:0	23	PC 17:0/17:0	1,2-diheptadecanoyl-sn-glycero-3-phosphocholine
PC 34:0	19	PC 18:0/16:0	1-octadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
PC 34:0	4	PC 10:0/24:0	1-decanoyl-2-tetracosanoyl-sn-glycero-3-phosphocholine
PC 34:0	3	PC 14:0/20:0	1-tetradecanoyl-2-eicosanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 11:0/23:0	1-undecanoyl-2-tricosanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 12:0/22:0	1-dodecanoyl-2-docosanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 13:0/21:0	1-tridecanoyl-2-heneicosanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 15:0/19:0	1-pentadecanoyl-2-nonadecanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 19:0/15:0	1-nonadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 20:0/14:0	1-eicosanoyl-2-tetradecanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 21:0/13:0	1-heneicosanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine
PC 34:0	1	PC 22:0/12:0	1-docosanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine
PC 34:0		PC 30:0/4:0	1-triacontanoyl-2-butyryl-sn-glycero-3-phosphocholine
PC 34:0		PC 32:0/2:0	1-dotriacontanoyl-2-acetyl-sn-glycero-3-phosphocholine

Table of KEGG reactions in human pathways involving PC 16:0/18:0

Rxn ID	KEGG Reaction	Enzyme
R01310	Phosphatidylcholine + H2O <=> Phosphatidate + Choline	phosphatidylcholine phosphatidohydrolase
R01315	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Fatty acid	phosphatidylcholine 2-acylhydrolase
R01316	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + Fatty acid	phosphatidylcholine 1-acylhydrolase
R01317	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Arachidonate	phosphatidylcholine 2-acylhydrolase
R01318	Acyl-CoA + 1-Acyl-sn-glycero-3-phosphocholine <=> CoA + Phosphatidylcholine	Acyl-CoA:1-acyl-sn-glycero-3-phosphocholine O-acyltransferase
R01320	S-Adenosyl-L-methionine + Phosphatidyl-N-dimethylethanolamine <=> S-Adenosyl-L-homocysteine + Phosphatidylcholine	S-adenosyl-L-methionine:phosphatidyl-N-dimethylethanolamine N-methyltransferase
R01321	CDP-choline + 1,2-Diacyl-sn-glycerol <=> CMP + Phosphatidylcholine	CDP-choline:1,2-diacyl-sn-glycerol cholinephosphotransferase
R02114	Phosphatidylcholine + Sterol <=> 1-Acyl-sn-glycero-3-phosphocholine + Steryl ester	Phosphatidylcholine:sterol O-acyltransferase
R07064	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + Linoleate	phosphatidylcholine 2-acylhydrolase
R07377	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline
R07859	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid	Phosphatidylcholine + H2O <=> 1-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid
R07860	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid	Phosphatidylcholine + H2O <=> 2-Acyl-sn-glycero-3-phosphocholine + (9Z,12Z,15Z)-Octadecatrienoic acid

Table of KEGG human pathways containing PC 16:0/18:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	8
hsa00592	alpha-Linolenic acid metabolism	2
hsa00590	Arachidonic acid metabolism	1
hsa00591	Linoleic acid metabolism	1