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CHEBI:206393 - Precolibactin B

ChEBI IDCHEBI:206393
ChEBI NamePrecolibactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52N6O7S
Net Charge0
Average Mass712.914
Monoisotopic Mass712.36182
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(C(=O)O)cs1)C1(CC1)NC2=O
InChIInChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
InChIKeyCYECZFOLZAKWQB-UKILVPOCSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (26052818)
ChEBI Ontology
Outgoing Relation(s)
Precolibactin B (CHEBI:206393) is a pyrrolopyridine (CHEBI:46771)
IUPAC Name 
2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
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58178398ChemSpider