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CHEBI:202090 - Pediocin A

ChEBI IDCHEBI:202090
ChEBI NamePediocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H68N12O14S
Net Charge0
Average Mass1045.187
Monoisotopic Mass1044.46987
SMILESCC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CS)C(=O)NCC=O)C(C)O
InChIInChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)
InChIKeyRHSNSGBFUQLGRZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pediococcus (ncbitaxon:1253) - PubMed (16346954)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pediocin A (CHEBI:202090) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[2-[[1-[[3-hydroxy-1-oxo-1-[[1-oxo-1-(2-oxoethylamino)-3-sulanylpropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]butanediamide
Manual XrefsDatabases
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