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CHEBI:202514 - Carboxymycobactin-4

ChEBI IDCHEBI:202514
ChEBI NameCarboxymycobactin-4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H57N5O12
Net Charge0
Average Mass787.908
Monoisotopic Mass787.40037
SMILESCCC(OC(=O)C(CCCCN(O)C(=O)/C=C\CCCCCCC(=O)O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C39H57N5O12/c1-4-31(25(2)35(49)40-28-18-13-16-24-44(54)38(28)51)56-39(52)29(41-36(50)34-26(3)55-37(42-34)27-17-11-12-20-30(27)45)19-14-15-23-43(53)32(46)21-9-7-5-6-8-10-22-33(47)48/h9,11-12,17,20-21,25-26,28-29,31,34,45,53-54H,4-8,10,13-16,18-19,22-24H2,1-3H3,(H,40,49)(H,41,50)(H,47,48)/b21-9-
InChIKeyPYSZFJPJQMRMAY-NKVSQWTQSA-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-4 (CHEBI:202514) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(Z)-10-[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]-10-oxodec-8-enoic acid
Manual XrefsDatabases
78444015ChemSpider