RefMet Compound Details

MW structure	2459 (View MW Metabolite Database details)
RefMet name	11-Deoxy-11-methylene-15-keto-PGD2
Systematic name	9S-hydroxy-11-mehylene-15-oxo-5Z,13E-prostadienoic acid
SMILES	CCCCCC(=O)/C=C/[C@H]1C(=C)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	348.230060 (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	C21H32O4	View other entries in RefMet with this formula
InChI	InChI=1S/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3 ,(H,24,25)/b8-5-,14-13+/t18-,19+,20-/m0/s1
InChIKey	SAAKCJFTIGHOEX-WQXLGBCHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Pubchem CID	5283096
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)