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CHEBI:9436 - Temocaprilat

ChEBI IDCHEBI:9436
ChEBI NameTemocaprilat
Stars
Last Modified26 March 2015
DownloadsMolfile
FormulaC21H24N2O5S2
Net Charge0
Average Mass448.566
Monoisotopic Mass448.11266
SMILESO=C(O)CN1C[C@@H](c2cccs2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1
InChIKeyKZVWEOXAPZXAFB-BQFCYCMXSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Temocaprilat (CHEBI:9436) is a non-proteinogenic α-amino acid (CHEBI:83925)
Synonyms  Source
TemocaprilatKEGG COMPOUND
RS 5139KEGG COMPOUND
Manual XrefsDatabases
C11373KEGG COMPOUND
HMDB0061721HMDB
Registry NumbersSources
CAS:110221-53-9KEGG COMPOUND