RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153781
RefMet name	PGF3alpha
Systematic name	9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:4;O3	View other entries in RefMet with this sum composition
Exact mass	352.224975 (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	C20H32O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2480 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H32O5/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/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2, 1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey	SAKGBZWJAIABSY-SAMSIYEGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=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 PGF3alpha 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 PGF3alpha
External Links
Pubchem CID	5280940
LIPID MAPS	LMFA03010138
ChEBI ID	36075
KEGG ID	C06476
HMDB ID	HMDB0002122
Chemspider ID	4444442
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)