RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152835
RefMet name	13,14-Dihydro-15-keto-PGE2
Systematic name	9,15-dioxo-11R-hydroxy-5Z-prostenoic acid
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	2397 (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/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24 ,25)/b7-4-/t16-,17-,19-/m1/s1
InChIKey	CUJMXIQZWPZMNQ-XYYGWQPLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C(=O)C[C@H]1O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Distribution of 13,14-Dihydro-15-keto-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 13,14-Dihydro-15-keto-PGE2
External Links
Pubchem CID	5280711
LIPID MAPS	LMFA03010031
ChEBI ID	15550
KEGG ID	C04671
HMDB ID	HMDB0002776
Chemspider ID	4444296
MetaCyc ID	ALPHA-HYDROXY-915-DIOXOPROSTANOATE
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 13,14-Dihydro-15-keto-PGE2

Rxn ID	KEGG Reaction	Enzyme
R04556	(5Z)-11alpha-Hydroxy-9,15-dioxoprostanoate + NAD+ <=> (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-5,13-dienoate + NADH + H+	(5Z)-(15S)-11alpha-hydroxy-9,15-dioxoprostanoate:NAD+ delta13-oxidoreductase
R04557	(5Z)-11alpha-Hydroxy-9,15-dioxoprostanoate + NADP+ <=> (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-5,13-dienoate + NADPH + H+	(5Z)-(15S)-11alpha-hydroxy-9,15-dioxoprostanoate:NADP+ delta13-oxidoreductase

Table of KEGG human pathways containing 13,14-Dihydro-15-keto-PGE2

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	2