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CHEBI:169102 - Captopril-cysteine disulfide

ChEBI IDCHEBI:169102
ChEBI NameCaptopril-cysteine disulfide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H20N2O5S2
Net Charge0
Average Mass336.435
Monoisotopic Mass336.08136
SMILESC[C@H](CSSC[C@H](N)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O5S2/c1-7(5-20-21-6-8(13)11(16)17)10(15)14-4-2-3-9(14)12(18)19/h7-9H,2-6,13H2,1H3,(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1
InChIKeyNEEBNBLVYKFVTK-VGMNWLOBSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Captopril-cysteine disulfide (CHEBI:169102) is a S-conjugate (CHEBI:64987)
IUPAC Name 
(2S)-1-[(2S)-3-[[(2R)-2-amino-2-carboxyethyl]disulanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
Manual XrefsDatabases
HMDB0060562HMDB
30778572ChemSpider
Registry NumbersSources
CAS:75479-46-8ChemIDplus