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CHEBI:205364 - Mycobactin J

ChEBI IDCHEBI:205364
ChEBI NameMycobactin J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H71N5O9
Net Charge0
Average Mass826.089
Monoisotopic Mass825.52518
SMILESCCCCCCCCCCCCC/C=C\C(=O)N(O)CCCC[C@H](NC(=O)[C@H]1N=C(c2ccccc2)O[C@@H]1C)C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@H]1CCCCN(O)C1=O
InChIInChI=1S/C45H71N5O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30-39(51)49(56)31-24-23-29-37(47-42(53)40-34(4)58-43(48-40)35-26-19-18-20-27-35)45(55)59-38(6-2)33(3)41(52)46-36-28-22-25-32-50(57)44(36)54/h18-21,26-27,30,33-34,36-38,40,56-57H,5-17,22-25,28-29,31-32H2,1-4H3,(H,46,52)(H,47,53)/b30-21-/t33-,34+,36-,37-,38+,40-/m0/s1
InChIKeyWWLHPLBUIBTYIH-LIPSAQSSSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium avium subsp. paratuberculosis (ncbitaxon:1770) - DOI (10.1016/s0040-4039(01)00531-7)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Mycobactin J (CHEBI:205364) is a peptide (CHEBI:16670)
IUPAC Name 
[(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-hexadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Manual XrefsDatabases
78442607ChemSpider