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CHEBI:200461 - Carboxymycobactin-7

ChEBI IDCHEBI:200461
ChEBI NameCarboxymycobactin-7
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H63N5O12
Net Charge0
Average Mass829.989
Monoisotopic Mass829.44732
SMILESCCC(OC(=O)C(CCCCN(O)C(=O)/C=C\CCCCCCCCCC(=O)O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C42H63N5O12/c1-4-34(28(2)38(52)43-31-21-16-19-27-47(57)41(31)54)59-42(55)32(44-39(53)37-29(3)58-40(45-37)30-20-14-15-23-33(30)48)22-17-18-26-46(56)35(49)24-12-10-8-6-5-7-9-11-13-25-36(50)51/h12,14-15,20,23-24,28-29,31-32,34,37,48,56-57H,4-11,13,16-19,21-22,25-27H2,1-3H3,(H,43,52)(H,44,53)(H,50,51)/b24-12-
InChIKeyQEZDNMHEGBSHQS-MSXFZWOLSA-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-7 (CHEBI:200461) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(Z)-13-[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]-13-oxotridec-11-enoic acid
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78443948ChemSpider