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CHEBI:203232 - Precolibactin C

ChEBI IDCHEBI:203232
ChEBI NamePrecolibactin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H53N7O7S2
Net Charge0
Average Mass796.029
Monoisotopic Mass795.34479
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O
InChIInChI=1S/C39H53N7O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(48)42-26(20-30(40)47)35(50)41-24(2)15-16-29-34-25(39(17-18-39)45-36(34)51)19-33(49)46(29)21-32-43-27(22-54-32)37-44-28(23-55-37)38(52)53/h19,22-24,26H,3-18,20-21H2,1-2H3,(H2,40,47)(H,41,50)(H,42,48)(H,45,51)(H,52,53)/t24-,26+/m0/s1
InChIKeyKPISWKUSQUAIIS-AZGAKELHSA-N
Species of MetaboliteComponentSourceComments
Escherichia coli (ncbitaxon:562) - PubMed (26052818)
ChEBI Ontology
Outgoing Relation(s)
Precolibactin C (CHEBI:203232) is a pyrrolopyridine (CHEBI:46771)
IUPAC Name 
2-[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-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
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58178400ChemSpider