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

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ChEBI Name [3-(3,4-methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]alanine
ChEBI ID CHEBI:433
Definition A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H20N2O6S
Net Charge 0
Average Mass 368.40500
Monoisotopic Mass 368.10421
InChI InChI=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
InChIKey LNRYWMBIOOXPID-MLHUMARHSA-N
SMILES C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing [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)-alanine KEGG COMPOUND
Manual Xref Database
C01314 KEGG COMPOUND
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Last Modified
18 November 2013