Tolaasin E (CHEBI:208638)

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CHEBI:208638 - Tolaasin E

ChEBI ID	CHEBI:208638
ChEBI Name	Tolaasin E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C92H159N21O24
Net Charge	0
Average Mass	1943.407
Monoisotopic Mass	1942.18668
SMILES	C/C=C(\NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)/C(=C/C)NC(=O)CC(O)CCCCC)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCN)C(=O)NC(CCCCN)C(=O)OC1C
InChI	InChI=1S/C92H159N21O24/c1-21-24-25-29-55(116)42-69(118)97-57(23-3)91(135)113-37-28-31-67(113)85(129)106-65(44-114)83(127)103-63(40-48(8)9)81(125)109-72(51(14)15)88(132)107-66(45-115)84(128)104-64(41-49(10)11)82(126)110-74(53(18)19)89(133)111-73(52(16)17)87(131)100-58(32-33-68(95)117)78(122)102-62(39-47(6)7)80(124)108-71(50(12)13)86(130)99-56(22-2)77(121)112-75-54(20)137-92(136)60(30-26-27-35-93)101-79(123)59(34-36-94)98-70(119)43-96-76(120)61(38-46(4)5)105-90(75)134/h22-23,46-55,58-67,71-75,114-116H,21,24-45,93-94H2,1-20H3,(H2,95,117)(H,96,120)(H,97,118)(H,98,119)(H,99,130)(H,100,131)(H,101,123)(H,102,122)(H,103,127)(H,104,128)(H,105,134)(H,106,129)(H,107,132)(H,108,124)(H,109,125)(H,110,126)(H,111,133)(H,112,121)/b56-22-,57-23-
InChIKey	ZHVAHWMKMXITOD-JJQVKPJSSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas tolaasii (ncbitaxon:29442)	-	PubMed (15165142)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Tolaasin E (CHEBI:208638) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
N-[1-[[1-[[(Z)-1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide

IUPAC Name

N-[1-[[1-[[(Z)-1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[3-hydroxy-2-[[2-[[2-[[3-hydroxy-2-[[1-[(Z)-2-(3-hydroxyoctanoylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanediamide

Manual Xrefs	Databases
78444136	ChemSpider