RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0172974
RefMet name	PC 15:1(9Z)/22:0
Systematic name	1-(9Z-pentadecenoyl)-2-docosanoyl-sn-glycero-3-phosphocholine
Synonyms	PubChem Synonyms
Sum Composition	PC 37:1	View other entries in RefMet with this sum composition
Exact mass	801.624757 (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	C45H88NO8P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	13859 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BMTMGTZRVUBZOH-ZKILWEGOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCC)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 15:1(9Z)/22:0 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 15:1(9Z)/22:0
External Links
Pubchem CID	52922396
LIPID MAPS	LMGP01011457
KEGG ID	C00157
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 37:1	3	PC 15:0/22:1(11Z)	1-pentadecanoyl-2-(11Z-docosenoyl)-glycero-3-phosphocholine
PC 37:1		PC 15:1(9Z)/22:0	1-(9Z-pentadecenoyl)-2-docosanoyl-glycero-3-phosphocholine
PC 37:1			1-(9Z-hexadecenoyl)-2-heneicosanoyl-glycero-3-phosphocholine
PC 37:1			1-heptadecanoyl-2-(11Z-eicosenoyl)-glycero-3-phosphocholine
PC 37:1		PC 17:1(9Z)/20:0	1-(9Z-heptadecenoyl)-2-eicosanoyl-glycero-3-phosphocholine
PC 37:1			1-octadecanoyl-2-(9Z-nonadecenoyl)-glycero-3-phosphocholine
PC 37:1			1-(9Z-octadecenoyl)-2-nonadecanoyl-glycero-3-phosphocholine
PC 37:1		PC 19:0/18:1(9Z)	1-nonadecanoyl-2-(9Z-octadecenoyl)-glycero-3-phosphocholine
PC 37:1			1-(9Z-nonadecenoyl)-2-octadecanoyl-glycero-3-phosphocholine
PC 37:1			1-eicosanoyl-2-(9Z-heptadecenoyl)-glycero-3-phosphocholine
PC 37:1			1-(11Z-eicosenoyl)-2-heptadecanoyl-glycero-3-phosphocholine
PC 37:1			1-heneicosanoyl-2-(9Z-hexadecenoyl)-glycero-3-phosphocholine
PC 37:1			1-docosanoyl-2-(9Z-pentadecenoyl)-glycero-3-phosphocholine
PC 37:1			1-(11Z-docosenoyl)-2-pentadecanoyl-glycero-3-phosphocholine

Table of KEGG reactions in human pathways involving PC 15:1(9Z)/22:0

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 15:1(9Z)/22:0

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