Tribenglthin A (CHEBI:210988)

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CHEBI:210988 - Tribenglthin A

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ChEBI ID	CHEBI:210988
ChEBI Name	Tribenglthin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C39H42N6O18
Net Charge	0
Average Mass	882.789
Monoisotopic Mass	882.25556
SMILES	C/C=C(\NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O
InChI	InChI=1S/C39H42N6O18/c1-4-22(43-26(49)14-40-34(55)19-8-5-11-23(46)31(19)52)38(60)62-18(3)30(45-28(51)16-42-36(57)21-10-7-13-25(48)33(21)54)39(61)63-17(2)29(37(58)59)44-27(50)15-41-35(56)20-9-6-12-24(47)32(20)53/h4-13,17-18,29-30,46-48,52-54H,14-16H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)(H,58,59)/b22-4-/t17-,18-,29+,30+/m1/s1
InChIKey	PVVZJVCYKGHEJK-ADHBOQDSSA-N

Species of Metabolite	Component	Source	Comments
Bacillus (ncbitaxon:1386)	-	DOI (10.1016/j.tet.2017.07.007)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Tribenglthin A (CHEBI:210988) is a dipeptide (CHEBI:46761)

IUPAC Name
(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-[(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-[(Z)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]but-2-enoyl]oxybutanoyl]oxybutanoic acid

Manual Xrefs	Databases
62233317	ChemSpider