RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0150630
RefMet name	delta-12-PGJ2
Systematic name	11-oxo-15S-hydroxy-5Z,9Z,13E-prostatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:5;O2	View other entries in RefMet with this sum composition
Exact mass	334.214410 (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	C20H30O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2387 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23 ,24)/b7-4-,18-14+/t16-,17-/m0/s1
InChIKey	TUXFWOHFPFBNEJ-GJGHEGAFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[C@@H](C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=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 delta-12-PGJ2 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 delta-12-PGJ2
External Links
Pubchem CID	5280885
LIPID MAPS	LMFA03010020
ChEBI ID	28130
KEGG ID	C05958
HMDB ID	HMDB0004238
Chemspider ID	4444408
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)