RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153760
RefMet name	PGG2
Systematic name	9S,11R-epidioxy-15S-hydroperoxy-5Z,13E-prostadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:4;O4	View other entries in RefMet with this sum composition
Exact mass	368.219890 (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	C20H32O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2379 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14 H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey	SGUKUZOVHSFKPH-YNNPMVKQSA-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]2C[C@H]1OO2)OO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Distribution of PGG2 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 PGG2
External Links
Pubchem CID	5280883
LIPID MAPS	LMFA03010009
ChEBI ID	27647
KEGG ID	C05956
HMDB ID	HMDB0003235
Chemspider ID	4444406
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 PGG2

Rxn ID	KEGG Reaction	Enzyme
R00073	Prostaglandin H2 + Acceptor + H2O <=> Prostaglandin G2 + Reduced acceptor	reduced acceptor:prostaglandin G2 oxidoreductase
R01590	Arachidonate + 2 Oxygen <=> Prostaglandin G2	Arachidonate:oxygen oxidoreductase

Table of KEGG human pathways containing PGG2

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