Enterocin EJ97 (CHEBI:216673)

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CHEBI:216673 - Enterocin EJ97

ChEBI ID	CHEBI:216673
ChEBI Name	Enterocin EJ97
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C88H144N20O18S2
Net Charge	0
Average Mass	1834.376
Monoisotopic Mass	1833.04089
SMILES	CCC(C)C(NC(=O)C(CCSC)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(C)cc1)C(=O)NC(C(=O)NC(C=O)CC(C)C)C(C)O
InChI	InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)
InChIKey	GJEPXAJQTZPUNG-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Enterococcus faecalis (ncbitaxon:1351)	-	PubMed (9871020)

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 EJ97 (CHEBI:216673) is a polypeptide (CHEBI:15841)

IUPAC Name
1-[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[(2-amino-4-methylsulanylbutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-4-methylsulanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-N-[4-amino-1-[2-[[1-[[3-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

IUPAC Name

1-[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[2-[(2-amino-4-methylsulanylbutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]-4-methylsulanylbutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]-N-[4-amino-1-[2-[[1-[[3-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

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78444182	ChemSpider