Aibellin (CHEBI:198973)

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CHEBI:198973 - Aibellin

ChEBI ID	CHEBI:198973
ChEBI Name	Aibellin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C94H148N22O26
Net Charge	0
Average Mass	2002.346
Monoisotopic Mass	2001.09351
SMILES	CC(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CNCCO)Cc1ccccc1)C(C)C
InChI	InChI=1S/C94H148N22O26/c1-50(2)67(76(133)113-93(21,22)84(141)114-91(17,18)82(139)104-59(39-42-66(123)124)72(129)103-58(38-41-65(121)122)71(128)101-57(48-96-43-45-117)46-55-32-27-25-28-33-55)106-75(132)62-36-31-44-116(62)85(142)94(23,24)115-83(140)92(19,20)108-64(120)49-97-77(134)86(7,8)112-74(131)61(47-56-34-29-26-30-35-56)105-81(138)90(15,16)111-73(130)60(37-40-63(95)119)102-68(125)51(3)98-79(136)88(11,12)109-70(127)53(5)100-80(137)89(13,14)110-69(126)52(4)99-78(135)87(9,10)107-54(6)118/h25-30,32-35,50-53,57-62,67,96,117H,31,36-49H2,1-24H3,(H2,95,119)(H,97,134)(H,98,136)(H,99,135)(H,100,137)(H,101,128)(H,102,125)(H,103,129)(H,104,139)(H,105,138)(H,106,132)(H,107,118)(H,108,120)(H,109,127)(H,110,126)(H,111,130)(H,112,131)(H,113,133)(H,114,141)(H,115,140)(H,121,122)(H,123,124)
InChIKey	WJBOKVHMXGSUBB-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Verticimonosporium (ncbitaxon:73510)	-	PubMed (7961164)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Aibellin (CHEBI:198973) is a polypeptide (CHEBI:15841)

IUPAC Name
4-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

IUPAC Name

4-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(2-hydroxyethylamino)-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
17326484	ChemSpider