RefMet Compound Details

RefMet ID	RM0153760
MW structure	2379 (View MW Metabolite Database details)
RefMet name	PGG2
Systematic name	9S,11R-epidioxy-15S-hydroperoxy-5Z,13E-prostadienoic acid
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=CCCCC(=O)O)[C@@H]2C[C@H]1OO2)OO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	5280883
ChEBI ID	27647
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