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CHEBI:213143 - Bacillibactin B

ChEBI IDCHEBI:213143
ChEBI NameBacillibactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H44N6O19
Net Charge0
Average Mass900.804
Monoisotopic Mass900.26612
SMILESC[C@@H](O)[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[C@H](C)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)O
InChIInChI=1S/C39H44N6O19/c1-16(46)28(43-25(50)13-40-34(56)19-7-4-10-22(47)31(19)53)38(61)64-18(3)30(45-27(52)15-42-36(58)21-9-6-12-24(49)33(21)55)39(62)63-17(2)29(37(59)60)44-26(51)14-41-35(57)20-8-5-11-23(48)32(20)54/h4-12,16-18,28-30,46-49,53-55H,13-15H2,1-3H3,(H,40,56)(H,41,57)(H,42,58)(H,43,50)(H,44,51)(H,45,52)(H,59,60)/t16-,17-,18-,28+,29+,30+/m1/s1
InChIKeyLDEIYMWHXAQJSA-BDVHUIKKSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (29320403)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bacillibactin B (CHEBI:213143) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-[(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-[(2S,3R)-2-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-3-hydroxybutanoyl]oxybutanoyl]oxybutanoic acid
Manual XrefsDatabases
78439247ChemSpider