Tolaasin C (CHEBI:199656)

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CHEBI:199656 - Tolaasin C

ChEBI ID	CHEBI:199656
ChEBI Name	Tolaasin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C94H165N21O26
Net Charge	0
Average Mass	2005.475
Monoisotopic Mass	2004.22346
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)NC(C(=O)NC(C(=O)NC(CCO)C(=O)NC(CCN)C(=O)NC(CCCCN)C(=O)O)C(C)CC)C(C)O
InChI	InChI=1S/C94H165N21O26/c1-21-25-26-30-56(120)44-70(122)98-58(24-4)93(139)115-39-29-32-68(115)86(132)107-66(45-117)84(130)105-64(42-48(7)8)82(128)110-72(51(13)14)89(135)108-67(46-118)85(131)106-65(43-49(9)10)83(129)111-74(53(17)18)90(136)112-73(52(15)16)88(134)101-59(33-34-69(97)121)78(124)104-63(41-47(5)6)81(127)109-71(50(11)12)87(133)99-57(23-3)77(123)114-76(55(20)119)92(138)113-75(54(19)22-2)91(137)102-61(36-40-116)80(126)100-60(35-38-96)79(125)103-62(94(140)141)31-27-28-37-95/h23-24,47-56,59-68,71-76,116-120H,21-22,25-46,95-96H2,1-20H3,(H2,97,121)(H,98,122)(H,99,133)(H,100,126)(H,101,134)(H,102,137)(H,103,125)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,135)(H,109,127)(H,110,128)(H,111,129)(H,112,136)(H,113,138)(H,114,123)(H,140,141)/b57-23-,58-24-
InChIKey	UGYMVVYXANRMNC-QYJGSTTLSA-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 C (CHEBI:199656) is a peptide (CHEBI:16670)

IUPAC Name
6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[(Z)-2-[[2-[[2-[[5-amino-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]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid

IUPAC Name

6-amino-2-[[4-amino-2-[[2-[[2-[[2-[[(Z)-2-[[2-[[2-[[5-amino-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]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]but-2-enoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoyl]amino]butanoyl]amino]hexanoic acid

Manual Xrefs	Databases
78443919	ChemSpider