RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0012643
RefMet nameS-(4-Bromophenyl)-cysteine
Systematic name(2R)-2-amino-3-[(4-bromophenyl)sulfanyl]propanoic acid;S-(4-bromophenyl)-L-cysteine
SynonymsPubChem Synonyms
Exact mass274.961562 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC9H10BrNO2SView other entries in RefMet with this formula
Molecular descriptors
Molfile51022 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyJULKRQGCYVMHSB-QMMMGPOBSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESc1cc(ccc1Br)SC[C@@H](C(=O)O)N
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Distribution of S-(4-Bromophenyl)-cysteine in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting S-(4-Bromophenyl)-cysteine
External Links
Pubchem CID155170
ChEBI ID17736
KEGG IDC03900
MetaCyc IDS-4-BROMOPHENYL-L-CYSTEINE
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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