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CHEBI:28389 - [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine

ChEBI IDCHEBI:28389
ChEBI Name[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine
Stars
DefinitionA dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage.
Secondary ChEBI IDsCHEBI:434, CHEBI:18766
Last Modified28 November 2014
DownloadsMolfile
FormulaC15H18N2O6S
Net Charge0
Average Mass354.384
Monoisotopic Mass354.08856
SMILESO=C(O)CNC(=O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O
InChIInChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1
InChIKeyIFPDMYFQTNXKKD-YVNMAJEFSA-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)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine (CHEBI:28389) has part glycino group (CHEBI:46738)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine (CHEBI:28389) is a N-acylglycine (CHEBI:16180)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine (CHEBI:28389) is a benzodioxoles (CHEBI:38298)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycine (CHEBI:28389) is a dipeptide (CHEBI:46761)
IUPAC Name 
4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolylglycine
Synonym  Source
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]glycineKEGG COMPOUND
Manual XrefsDatabases
C01313KEGG COMPOUND