Cerecidin A7 (CHEBI:221287)

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CHEBI:221287 - Cerecidin A7

ChEBI ID	CHEBI:221287
ChEBI Name	Cerecidin A7
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C91H156N22O21S2
Net Charge	0
Average Mass	1958.516
Monoisotopic Mass	1957.12568
SMILES	C/C=C(\NC(=O)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(C)CC)C(=O)NC(C)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
InChI	InChI=1S/C91H156N22O21S2/c1-20-49(14)69(111-89(131)73(53(18)24-5)112-85(127)68(48(12)13)106-65(114)41-95-83(125)67(47(10)11)108-80(122)61-43-135-39-35-55(94)75(117)99-57(26-7)90(132)113-38-31-34-64(113)82(124)102-60(40-46(8)9)78(120)104-61)84(126)96-42-66(115)107-70(50(15)21-2)86(128)98-56(25-6)76(118)97-54(19)74(116)103-63-45-136-44-62(79(121)101-59(91(133)134)33-28-30-37-93)105-88(130)72(52(17)23-4)109-77(119)58(32-27-29-36-92)100-87(129)71(51(16)22-3)110-81(63)123/h25-26,46-55,58-64,67-73H,20-24,27-45,92-94H2,1-19H3,(H,95,125)(H,96,126)(H,97,118)(H,98,128)(H,99,117)(H,100,129)(H,101,121)(H,102,124)(H,103,116)(H,104,120)(H,105,130)(H,106,114)(H,107,115)(H,108,122)(H,109,119)(H,110,123)(H,111,131)(H,112,127)(H,133,134)/b56-25-,57-26-
InChIKey	AKRQNFQWNNRMHG-MRTJJWDYSA-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 A7 (CHEBI:221287) 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]-3-methylpentanoyl]amino]but-2-enoyl]amino]propanoylamino]-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]-3-methylpentanoyl]amino]but-2-enoyl]amino]propanoylamino]-6,12-di(butan-2-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]hexanoic acid