Tolaasin B (CHEBI:221884)

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CHEBI:221884 - Tolaasin B

ChEBI ID	CHEBI:221884
ChEBI Name	Tolaasin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C93H161N21O25
Net Charge	0
Average Mass	1973.433
Monoisotopic Mass	1972.19725
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(C(C)C)C(=O)NC(CCO)C(=O)NC(CCN)C(=O)NC(CCCCN)C(=O)OC1C
InChI	InChI=1S/C93H161N21O25/c1-21-24-25-29-55(118)43-69(120)97-57(23-3)92(137)114-38-28-31-67(114)85(130)106-65(44-116)83(128)104-63(41-47(6)7)81(126)109-71(50(12)13)89(134)107-66(45-117)84(129)105-64(42-48(8)9)82(127)110-74(53(18)19)90(135)111-72(51(14)15)87(132)100-58(32-33-68(96)119)77(122)103-62(40-46(4)5)80(125)108-70(49(10)11)86(131)98-56(22-2)76(121)113-75-54(20)139-93(138)61(30-26-27-36-94)102-78(123)59(34-37-95)99-79(124)60(35-39-115)101-88(133)73(52(16)17)112-91(75)136/h22-23,46-55,58-67,70-75,115-118H,21,24-45,94-95H2,1-20H3,(H2,96,119)(H,97,120)(H,98,131)(H,99,124)(H,100,132)(H,101,133)(H,102,123)(H,103,122)(H,104,128)(H,105,129)(H,106,130)(H,107,134)(H,108,125)(H,109,126)(H,110,127)(H,111,135)(H,112,136)(H,113,121)/b56-22-,57-23-
InChIKey	PNYJYQBTHZMNBL-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 B (CHEBI:221884) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
N-[1-[[1-[[(Z)-1-[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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)-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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
78444220	ChemSpider