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CHEBI:213836 - Carboxymycobactin-1

ChEBI IDCHEBI:213836
ChEBI NameCarboxymycobactin-1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H51N5O12
Net Charge0
Average Mass745.827
Monoisotopic Mass745.35342
SMILESCCC(OC(=O)C(CCCCN(O)C(=O)/C=C\CCCC(=O)O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C36H51N5O12/c1-4-28(22(2)32(46)37-25-15-10-13-21-41(51)35(25)48)53-36(49)26(16-11-12-20-40(50)29(43)18-6-5-7-19-30(44)45)38-33(47)31-23(3)52-34(39-31)24-14-8-9-17-27(24)42/h6,8-9,14,17-18,22-23,25-26,28,31,42,50-51H,4-5,7,10-13,15-16,19-21H2,1-3H3,(H,37,46)(H,38,47)(H,44,45)/b18-6-
InChIKeyDFMPEYMVNJZUPH-FXBPXSCXSA-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-1 (CHEBI:213836) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(Z)-7-[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]-7-oxohept-5-enoic acid
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78444296ChemSpider