RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153752
RefMet name	Tuberonic acid
Systematic name	(1R,2S)-3-oxo-2-(5'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 12:3;O2	View other entries in RefMet with this sum composition
Exact mass	226.120510 (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	C12H18O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2346 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1
InChIKey	RZGFUGXQKMEMOO-SZXTZRQCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\C[C@H]1[C@H](CCC1=O)CC(=O)O)\CCO 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 Tuberonic 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 Tuberonic acid
External Links
Pubchem CID	6443968
LIPID MAPS	LMFA02020007
ChEBI ID	133220
HMDB ID	HMDB0303749
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)