Chilenopeptin B (CHEBI:227627)

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CHEBI:227627 - Chilenopeptin B

ChEBI ID	CHEBI:227627
ChEBI Name	Chilenopeptin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C78H123N17O19
Net Charge	0
Average Mass	1602.942
Monoisotopic Mass	1601.91811
SMILES	CC(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc1ccccc1
InChI	InChI=1S/C78H123N17O19/c1-43(2)37-51(58(101)81-48(41-96)39-46-27-22-20-23-28-46)86-66(109)73(8,9)89-60(103)49(32-34-56(79)99)84-67(110)74(10,11)93-69(112)76(14,15)90-61(104)50(33-35-57(80)100)85-68(111)75(12,13)94-70(113)77(16,17)91-62(105)52(38-44(3)4)83-64(107)55-31-26-36-95(55)71(114)78(18,19)92-63(106)53(40-47-29-24-21-25-30-47)82-59(102)54(42-97)87-65(108)72(6,7)88-45(5)98/h20-25,27-30,43-44,48-55,96-97H,26,31-42H2,1-19H3,(H2,79,99)(H2,80,100)(H,81,101)(H,82,102)(H,83,107)(H,84,110)(H,85,111)(H,86,109)(H,87,108)(H,88,98)(H,89,103)(H,90,104)(H,91,105)(H,92,106)(H,93,112)(H,94,113)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
InChIKey	GGJKCRSWXDHWST-SDBIROSVSA-N

Species of Metabolite	Component	Source	Comments
Sepedonium (ncbitaxon:74837)	-	PubMed (26953507)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Chilenopeptin B (CHEBI:227627) is a peptide (CHEBI:16670)

IUPAC Name
(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide

IUPAC Name

(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide

Manual Xrefs	Databases
78438890	ChemSpider