RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0186802
RefMet name	Cassiastearoptene
Systematic name	3-(2-methoxyphenyl)prop-2E-enal
Synonyms	PubChem Synonyms
Exact mass	162.068080 (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	C10H10O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46225 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KKVZAVRSVHUSPL-GQCTYLIASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccccc1/C=C/C=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Cassiastearoptene 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 Cassiastearoptene
External Links
Pubchem CID	641298
ChEBI ID	180713
HMDB ID	HMDB0033830
Chemspider ID	556589
EPA CompTox	DTXCID405551
PhytoHub DB	PHUB002710
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)