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CHEBI:218963 - Enterocin A

ChEBI IDCHEBI:218963
ChEBI NameEnterocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H70N14O16
Net Charge0
Average Mass1111.181
Monoisotopic Mass1110.50942
SMILESCC(O)C(N)C(=O)NC(C(=O)NC(Cc1cncn1)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C=O)CC(N)=O)C(C)O
InChIInChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)
InChIKeyUDJYWZUEIHCKKJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Enterococcus faecium (ncbitaxon:1352) - PubMed (8633865)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Enterocin A (CHEBI:218963) is a peptide (CHEBI:16670)
IUPAC Name 
6-amino-N-[1-[[1-[[2-[(4-amino-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanamide
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