RefMet Compound Details

MW structure	2826 (View MW Metabolite Database details)
RefMet name	2,3-Dinor-8-iso-PGF2alpha
Systematic name	9S,11R,15S-trihydroxy-2,3-dinor-5Z,13E-prostadienoic acid-cyclo[8S,12R]
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@H](C[C@H]1O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	326.209326 (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	C18H30O5	View other entries in RefMet with this formula
InChI	InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,2 3)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1
InChIKey	IDKLJIUIJUVJNR-JSEKUSAISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Isoprostanes
Pubchem CID	9548881
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)