RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0014969
RefMet name	Styrene
Systematic name	ethenylbenzene
Synonyms	PubChem Synonyms
Exact mass	104.062600 (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	C8H8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	46441 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey	PPBRXRYQALVLMV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=Cc1ccccc1 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 Styrene 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 Styrene
External Links
Pubchem CID	7501
ChEBI ID	27452
KEGG ID	C07083
HMDB ID	HMDB0034240
Chemspider ID	7220
MetaCyc ID	CPD-1092
EPA CompTox	DTXCID501284
NPAtlas DB	NP015288
Spectral data for Styrene standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)