RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153780
RefMet name	PGF1alpha
Systematic name	9S,11R,15S-trihydroxy-13E-prostaenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:2;O3	View other entries in RefMet with this sum composition
Exact mass	356.256275 (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	C20H36O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2479 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25 )/b13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey	DZUXGQBLFALXCR-CDIPTNKSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H](C[C@H]1O)O)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 PGF1alpha in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting PGF1alpha
External Links
Pubchem CID	5280939
LIPID MAPS	LMFA03010137
ChEBI ID	28852
KEGG ID	C06475
HMDB ID	HMDB0002685
Chemspider ID	4444441
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)