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CHEBI:433 - [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine

ChEBI IDCHEBI:433
ChEBI Name[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine
Stars
DefinitionA dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage.
Last Modified18 November 2013
DownloadsMolfile
FormulaC16H20N2O6S
Net Charge0
Average Mass368.411
Monoisotopic Mass368.10421
SMILESC[C@H](NC(=O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O)C(=O)O
InChIInChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1
InChIKeyLNRYWMBIOOXPID-MLHUMARHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine (CHEBI:433) has part L-alanino group (CHEBI:32434)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine (CHEBI:433) is a benzodioxoles (CHEBI:38298)
[3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine (CHEBI:433) is a dipeptide (CHEBI:46761)
IUPAC Name 
4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)-L-prolyl-L-alanine
Synonym  Source
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanineKEGG COMPOUND
Manual XrefsDatabases
C01314KEGG COMPOUND