Acinetodin (CHEBI:219018)

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CHEBI:219018 - Acinetodin

ChEBI ID	CHEBI:219018
ChEBI Name	Acinetodin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C92H125N21O27
Net Charge	0
Average Mass	1957.132
Monoisotopic Mass	1955.90538
SMILES	CCC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CCC(C(=O)NC(C(=O)NC(Cc2cnc3ccccc23)C(=O)NC(C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)O)C(C)O)C(C)C)C(C)O)NC(=O)C(Cc2ccccc2)NC1=O
InChI	InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)
InChIKey	FZIYBBAIZQGTHJ-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Acinetobacter gyllenbergii CIP 110306 = MTCC 11365 (ncbitaxon:1217657)	-	PubMed (28106375)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Acinetodin (CHEBI:219018) is a cyclic peptide (CHEBI:23449)

IUPAC Name
4-[[2-[[2-[[2-[[2-[[6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[4-amino-1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

IUPAC Name

4-[[2-[[2-[[2-[[2-[[6-(4-aminobutyl)-20-benzyl-23-butan-2-yl-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosane-17-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[2-[[4-amino-1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid