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CHEBI:756778 - diepalrestat choline

Default Structure
ChEBI IDCHEBI:756778
ChEBI Namediepalrestat choline
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC5H14NO.C15H13NO3S2.C15H12NO3S2
Net Charge0
Average Mass741.979
Monoisotopic Mass741.16708
SMILESCC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.CC(/C=C1\SC(=S)N(CC(=O)[O-])C1=O)=C\c1ccccc1.C[N+](C)(C)CCO
InChIInChI=1S/2C15H13NO3S2.C5H14NO/c2*1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-6(2,3)4-5-7/h2*2-8H,9H2,1H3,(H,17,18);7H,4-5H2,1-3H3/q;;+1/p-1/b2*10-7+,12-8-;
InChIKeyWKSNHZZSMLFYFI-UROVXFGGSA-M
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)
diepalrestat choline (CHEBI:756778) is a α-amino acid (CHEBI:33704)
Synonym  Source
Diepalrestat cholineChEMBL