RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153758
RefMet name	PGE2
Systematic name	9-oxo-11R,15S-dihydroxy-5Z,13E-prostadienoic acid; Prostin E2
Synonyms	PubChem Synonyms
Sum Composition	FA 20:4;O3	View other entries in RefMet with this sum composition
Exact mass	352.224975 (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	C20H32O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2373 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14 H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
InChIKey	XEYBRNLFEZDVAW-ARSRFYASSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C[C@H]1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Distribution of PGE2 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 PGE2
External Links
Pubchem CID	5280360
LIPID MAPS	LMFA03010003
ChEBI ID	15551
KEGG ID	C00584
HMDB ID	HMDB0001220
Chemspider ID	4444059
MetaCyc ID	5Z13E-15S-1115-DIHYDROXY-9-OXOPROS
Spectral data for PGE2 standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 PGE2

Rxn ID	KEGG Reaction	Enzyme
R02265	Prostaglandin H2 <=> Prostaglandin E2	(5Z,13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13- dienoate E-isomerase
R02580	Prostaglandin E2 + NAD+ <=> (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-5,13-dienoate + NADH + H+	(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate:NAD+15-oxidoreductase
R02581	Prostaglandin F2alpha + NADP+ <=> Prostaglandin E2 + NADPH + H+	(5Z,13E)-(15S)-9alpha,11alpha,15-trihydroxyprosta-5,13-dienoate:NADP+ 9-oxidoreductase

Table of KEGG human pathways containing PGE2

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	3