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CHEBI:222454 - Labrenzbactin

ChEBI IDCHEBI:222454
ChEBI NameLabrenzbactin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H36N4O10
Net Charge0
Average Mass636.658
Monoisotopic Mass636.24314
SMILESCOc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)[C@@H]2COC(c3cccc(O)c3O)=N2)c1O
InChIInChI=1S/C32H36N4O10/c1-45-25-13-6-9-20(28(25)41)30(43)33-14-2-3-16-36(17-7-15-34-29(42)19-8-4-11-23(37)26(19)39)32(44)22-18-46-31(35-22)21-10-5-12-24(38)27(21)40/h4-6,8-13,22,37-41H,2-3,7,14-18H2,1H3,(H,33,43)(H,34,42)/t22-/m0/s1
InChIKeyPVABLKKBFSBUDV-QFIPXVFZSA-N
Species of MetaboliteComponentSourceComments
Labrenziaspecies (ncbitaxon:1885934) - PubMed (31118481)
ChEBI Ontology
Outgoing Relation(s)
Labrenzbactin (CHEBI:222454) is a methoxybenzenes (CHEBI:51683)
Labrenzbactin (CHEBI:222454) is a phenols (CHEBI:33853)
IUPAC Name 
(4S)-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-N-[4-[(2-hydroxy-3-methoxybenzoyl)amino]butyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
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76827111ChemSpider