RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153759
RefMet name	PGD2
Systematic name	9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoic 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	2374 (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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2, 1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
InChIKey	BHMBVRSPMRCCGG-OUTUXVNYSA-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@H](CC1=O)O)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 PGD2 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 PGD2
External Links
Pubchem CID	448457
LIPID MAPS	LMFA03010004
ChEBI ID	15555
KEGG ID	C00696
HMDB ID	HMDB0001403
Chemspider ID	395250
MetaCyc ID	5Z13E-15S-9-ALPHA15-DIHYDROXY-11-O
Spectral data for PGD2 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 PGD2

Rxn ID	KEGG Reaction	Enzyme
R02266	Prostaglandin H2 <=> Prostaglandin D2	(5Z,13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13- dienoate D-isomerase
R02799	11-epi-Prostaglandin F2alpha + NADP+ <=> Prostaglandin D2 + H+ + NADPH	11-epi-Prostaglandin F2alpha:NADP+ 11-oxidoreductase

Table of KEGG human pathways containing PGD2

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