RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139544
RefMet name	Prostanoic acid
Systematic name	7-[(1S,2S)-2-octylcyclopentyl]heptanoic acid;prostan-1-oic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:1	View other entries in RefMet with this sum composition
Exact mass	310.287180 (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	C20H38O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53394 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
InChIKey	WGJJROVFWIXTPA-OALUTQOASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=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 Prostanoic acid 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 Prostanoic acid
External Links
Pubchem CID	439642
LIPID MAPS	LMFA03010000
ChEBI ID	8504
KEGG ID	C02064
EPA CompTox	DTXCID00964037
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)