RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153751
RefMet name	Jasmonic acid
Systematic name	(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 12:3;O	View other entries in RefMet with this sum composition
Exact mass	210.125595 (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	C12H18O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2341 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKey	ZNJFBWYDHIGLCU-HWKXXFMVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Octadecanoids
Sub Class	Jasmonic acids
Distribution of Jasmonic 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 Jasmonic acid
External Links
Pubchem CID	5281166
LIPID MAPS	LMFA02020001
ChEBI ID	18292
KEGG ID	C08491
HMDB ID	HMDB0032797
Chemspider ID	4444606
EPA CompTox	DTXCID10809945
Spectral data for Jasmonic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)