RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0149934
RefMet name	Alchornoic acid
Systematic name	14S,15R-epoxy-11Z-eicosenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 20:2;O	View other entries in RefMet with this sum composition
Exact mass	324.266445 (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	C20H36O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	1680 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h10,13,18-19H,2-9,11-12,14-17H2,1H3,(H,21,22)/b1 3-10-/t18-,19+/m1/s1
InChIKey	IQTLUAOJSNPZIR-QOLSVTOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[C@@H]1[C@H](C/C=C\CCCCCCCCCC(=O)O)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Epoxy FA
Distribution of Alchornoic 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 Alchornoic acid
External Links
Pubchem CID	44256507
LIPID MAPS	LMFA01070021
ChEBI ID	165391
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)