RefMet Compound Details

MW structure	2380 (View MW Metabolite Database details)
RefMet name	PGH2
Systematic name	9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoic acid
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2, 1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey	YIBNHAJFJUQSRA-YNNPMVKQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	445049
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving PGH2

Rxn ID	KEGG Reaction	Enzyme
R00073	Prostaglandin H2 + Acceptor + H2O <=> Prostaglandin G2 + Reduced acceptor	reduced acceptor:prostaglandin G2 oxidoreductase
R02268	Prostaglandin H2 <=> Thromboxane A2	(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-thromboxane-A2-isomerase
R02265	Prostaglandin H2 <=> Prostaglandin E2	(5Z,13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13- dienoate E-isomerase
R02266	Prostaglandin H2 <=> Prostaglandin D2	(5Z,13E)-(15S)-9alpha,11alpha-epidioxy-15-hydroxyprosta-5,13- dienoate D-isomerase
R02264	Prostaglandin H2 + NADPH + H+ <=> Prostaglandin F2alpha + NADP+	Prostaglandin H2 + NADPH + H+ <=> Prostaglandin F2alpha + NADP+
R02267	Prostaglandin H2 <=> Prostaglandin I2	(5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13- dienoate 6-isomerase
R09506	Thioredoxin + Prostaglandin H2 <=> Thioredoxin disulfide + Prostaglandin F2alpha	thioredoxin:(5Z,9alpha,11alpha,13E,15S)-9,11-epidioxy-15-hydroxy-prosta-5,13-dienoate oxidoreductase

Table of KEGG human pathways containing PGH2

Pathway ID	Human Pathway	# of reactions
hsa00590	Arachidonic acid metabolism	6
hsa01100	Metabolic pathways	1