RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187347
RefMet name	Geranial
Systematic name	Geranial
Synonyms	PubChem Synonyms
Exact mass	152.120115 (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	C10H16O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28003 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WTEVQBCEXWBHNA-JXMROGBWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C/C=O)/C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Geranial 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 Geranial
External Links
Pubchem CID	638011
LIPID MAPS	LMPR0102010003
ChEBI ID	16980
KEGG ID	C01499
HMDB ID	HMDB0035078
Chemspider ID	553578
MetaCyc ID	GERANIAL
PhytoHub DB	PHUB000042
Spectral data for Geranial standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	4   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)