Cerecidin A1 (CHEBI:221279)

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CHEBI:221279 - Cerecidin A1

ChEBI ID	CHEBI:221279
ChEBI Name	Cerecidin A1
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C92H158N22O22S2
Net Charge	0
Average Mass	1988.542
Monoisotopic Mass	1987.13625
SMILES	C/C=C(\NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C1CSCCC(N)C(=O)N/C(=C\C)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N1)C(C)C)C(C)C)C(C)CC)C(C)CC)C(=O)NC(C(=O)NC1CSCC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC1=O)C(C)O
InChI	InChI=1S/C92H158N22O22S2/c1-20-50(15)70(111-89(132)73(53(18)23-4)112-86(129)69(49(13)14)107-67(117)42-96-84(127)68(48(11)12)108-81(124)62-43-137-38-34-55(95)75(118)100-57(25-6)91(134)114-37-30-33-65(114)83(126)103-61(40-47(9)10)79(122)104-62)85(128)97-41-66(116)98-60(39-46(7)8)78(121)99-56(24-5)76(119)113-74(54(19)115)90(133)106-64-45-138-44-63(80(123)102-59(92(135)136)32-27-29-36-94)105-88(131)72(52(17)22-3)109-77(120)58(31-26-28-35-93)101-87(130)71(51(16)21-2)110-82(64)125/h24-25,46-55,58-65,68-74,115H,20-23,26-45,93-95H2,1-19H3,(H,96,127)(H,97,128)(H,98,116)(H,99,121)(H,100,118)(H,101,130)(H,102,123)(H,103,126)(H,104,122)(H,105,131)(H,106,133)(H,107,117)(H,108,124)(H,109,120)(H,110,125)(H,111,132)(H,112,129)(H,113,119)(H,135,136)/b56-24-,57-25-
InChIKey	XJXGYVMWZXJPMO-KYFHGMFFSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	PubMed (24532070)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Cerecidin A1 (CHEBI:221279) is a cyclic peptide (CHEBI:23449)

IUPAC Name
6-amino-2-[[9-(4-aminobutyl)-15-[[2-[[(Z)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(3Z)-6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoyl]amino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid

IUPAC Name

6-amino-2-[[9-(4-aminobutyl)-15-[[2-[[(Z)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(3Z)-6-amino-3-ethylidene-14-(2-methylpropyl)-2,5,13,16-tetraoxo-9-thia-1,4,12,15-tetrazabicyclo[15.3.0]icosane-11-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]but-2-enoyl]amino]-3-hydroxybutanoyl]amino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid