RefMet Compound Details

MW structure	2427 (View MW Metabolite Database details)
RefMet name	16-Phenyl-tetranor-PGE2
Systematic name	9-oxo-11R,15S-dihydroxy-16-phenyl-17,18,19,20-tetranor-5Z,13E-prostadienoic acid
SMILES	C(=C\C[C@@H]1[C@@H](/C=C/[C@H](Cc2ccccc2)O)[C@@H](CC1=O)O)\CCCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	372.193675 (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	C22H28O5	View other entries in RefMet with this formula
InChI	InChI=1S/C22H28O5/c23-17(14-16-8-4-3-5-9-16)12-13-19-18(20(24)15-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,17-19,21,23,25H, 2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t17-,18-,19-,21-/m1/s1
InChIKey	DXWJXQSQVUJRNS-YYWARMNLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	5283067
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)