RefMet Compound Details

MW structure	2558 (View MW Metabolite Database details)
RefMet name	PGH2-EA
Systematic name	N-(9S,11R-epidioxy-15S-hydroxy-5Z,13E-prostadienoyl)-ethanolamine
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NCCC)[C@@H]2C[C@H]1OO2)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	393.287909 (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	C23H39NO4	View other entries in RefMet with this formula
InChI	InChI=1S/C23H39NO4/c1-3-5-8-11-18(25)14-15-20-19(21-17-22(20)28-27-21)12-9-6-7-10-13-23(26)24-16-4-2/h6,9,14-15,18-22,25H,3-5,7-8, 10-13,16-17H2,1-2H3,(H,24,26)/b9-6-,15-14+/t18-,19+,20+,21-,22+/m0/s1
InChIKey	NBFLONVHOGNRHY-YNRDDPJXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	53477457
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)