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CHEBI:47332 - CARBOXYMYCOBACTIN S

Default Structure
ChEBI IDCHEBI:47332
ChEBI NameCARBOXYMYCOBACTIN S
Stars
DownloadsMolfile
FormulaC36H51FeN5O12
Net Charge0
Average Mass801.672
Monoisotopic Mass801.28836
SMILES[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])/C([H])=C(/[H])[C@]1([H])[O][Fe@SP2]23[O]c4c([H])c([H])c([H])c([H])c4C4=N[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])N([H])[C@]5([H])C(=O)N([O]2)C([H])([H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1[O]3)C([H])([H])O4
InChIInChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,30-,31-;/m0./s1
InChIKeyFHVPNAZTTVYYAS-JWRBZTNNSA-M
ChEBI Ontology
Outgoing Relation(s)
CARBOXYMYCOBACTIN S (CHEBI:47332) is a unclassifieds (CHEBI:27189)
Synonyms  Source
[(8Z,10S)-10-(hydroxy-kappaO)-10-[(hydroxy-kappaO){(5S)-6-{[(1S,3S)-3-hydroxy-3-{[(3S)-1-(hydroxy-kappaO)-2-oxoazepan-3-yl]amino}-1-methylpropyl]oxy}-5-[({(4S)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3-oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]dec-8-enoato(4-)]ironPDBeChem
CARBOXYMYCOBACTIN SPDBeChem
Manual XrefsDatabases
CM1PDBeChem