RefMet Compound Details

MW structure	13336 (View MW Metabolite Database details)
RefMet name	PC 13:0/13:0
Alternative name	PC(13:0/13:0)
SMILES	CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	PC 26:0	View other entries in RefMet with this sum composition
Exact mass	649.468257 (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	C34H68NO8P	View other entries in RefMet with this formula
InChI	InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-1 5-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1
InChIKey	RLNYFMQMIIHWFV-JGCGQSQUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerophospholipids
Main Class	Glycerophosphocholines
Sub Class	PC (Phosphatidylcholines)
Pubchem CID	24778591
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving PC 13:0/13:0

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

Table of KEGG human pathways containing PC 13:0/13:0

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