RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0152298
RefMet name	PGA3
Systematic name	9-oxo-15S-hydroxy-5Z,10Z,13E,17Z-prostatetraenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:6;O2	View other entries in RefMet with this sum composition
Exact mass	332.198760 (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	C20H28O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2482 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b 6-3-,7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey	KSIRMUMXJFWKAC-FHJHOUOTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=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 PGA3 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 PGA3
External Links
Pubchem CID	5283112
LIPID MAPS	LMFA03010140
ChEBI ID	134510
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)