RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153071
RefMet name	Bicyclo-PGE2
Systematic name	9,15-dioxo-5Z-prostaenoic acid-cyclo[11S,16]
Synonyms	PubChem Synonyms
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	2400 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6- 4-/t14-,15-,16?,17+/m1/s1
InChIKey	CGCZPIJMGKLVTQ-PAJBVNRRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC1[C@H]2CC(=O)[C@H](C/C=C\CCCC(=O)O)[C@H]2CCC1=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 Bicyclo-PGE2 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Bicyclo-PGE2
External Links
Pubchem CID	5283043
LIPID MAPS	LMFA03010034
ChEBI ID	89568
HMDB ID	HMDB0060054
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)