RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0096726
RefMet name	PS 13:0/2:0
Alternative name	PS(13:0/2:0)
Systematic name	1-tridecanoyl-2-acetyl-sn-glycero-3-phosphoserine
Synonyms	PubChem Synonyms
Sum Composition	PS 15:0	View other entries in RefMet with this sum composition
Exact mass	497.238987 (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	C21H40NO10P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	92937 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H40NO10P/c1-3-4-5-6-7-8-9-10-11-12-13-20(24)29-14-18(32-17(2)23)15-30-33(27,28)31-16-19(22)21(25)26/h18-19H,3-16,22H2, 1-2H3,(H,25,26)(H,27,28)/t18-,19+/m1/s1
InChIKey	YWZXXTYSUWPEEB-MOPGFXCFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Glycerophospholipids
Main Class	Glycerophosphoserines
Sub Class	PS (Phosphatidylserines)
Distribution of PS 13:0/2:0 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 PS 13:0/2:0
External Links
Pubchem CID	145719759
LIPID MAPS	LMGP20049AGI
KEGG ID	C02737
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving PS 13:0/2:0

Rxn ID	KEGG Reaction	Enzyme
R02055	Phosphatidylserine <=> Phosphatidylethanolamine + CO2	Phsophatidyl-L-serine carboxy-lyase
R04034	Phosphatidylserine + H2O <=> 2-Acyl-sn-glycero-3-phosphoserine + Fatty acid	3-sn-phosphatidyl-L-serine sn-1 acylhydrolase
R07376	Phosphatidylethanolamine + L-Serine <=> Phosphatidylserine + Ethanolamine	L-1-phosphatidylethanolamine:L-serine phosphatidyltransferase
R07377	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline	Phosphatidylcholine + L-Serine <=> Phosphatidylserine + Choline
R09035	Acyl-CoA + 1-Acyl-sn-glycero-3-phosphoserine <=> CoA + Phosphatidylserine	acyl-CoA:1-acyl-sn-glycero-3-phosphoserine O-acyltransferase

Table of KEGG human pathways containing PS 13:0/2:0

Pathway ID	Human Pathway	# of reactions
hsa00564	Glycerophospholipid metabolism	5