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CHEBI:199818 - Carboxymycobactin-3

ChEBI IDCHEBI:199818
ChEBI NameCarboxymycobactin-3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H55N5O12
Net Charge0
Average Mass773.881
Monoisotopic Mass773.38472
SMILESCCC(OC(=O)C(CCCCN(O)C(=O)/C=C\CCCCCC(=O)O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C38H55N5O12/c1-4-30(24(2)34(48)39-27-17-12-15-23-43(53)37(27)50)55-38(51)28(18-13-14-22-42(52)31(45)20-8-6-5-7-9-21-32(46)47)40-35(49)33-25(3)54-36(41-33)26-16-10-11-19-29(26)44/h8,10-11,16,19-20,24-25,27-28,30,33,44,52-53H,4-7,9,12-15,17-18,21-23H2,1-3H3,(H,39,48)(H,40,49)(H,46,47)/b20-8-
InChIKeyRVSSCFWFTZYLNF-ZBKNUEDVSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium avium (ncbitaxon:1764) - DOI (10.1016/0040-4039(95)00676-4)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Carboxymycobactin-3 (CHEBI:199818) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(Z)-9-[hydroxy-[6-[1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxopentan-3-yl]oxy-5-[[2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-9-oxonon-7-enoic acid
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78443929ChemSpider