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CHEBI:224290 - Carboxymycobactin-2

ChEBI IDCHEBI:224290
ChEBI NameCarboxymycobactin-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H53N5O12
Net Charge0
Average Mass759.854
Monoisotopic Mass759.36907
SMILESCCC(OC(=O)C(CCCCN(O)C(=O)/C=C\CCCCC(=O)O)NC(=O)C1N=C(c2ccccc2O)OC1C)C(C)C(=O)NC1CCCCN(O)C1=O
InChIInChI=1S/C37H53N5O12/c1-4-29(23(2)33(47)38-26-16-11-14-22-42(52)36(26)49)54-37(50)27(17-12-13-21-41(51)30(44)19-7-5-6-8-20-31(45)46)39-34(48)32-24(3)53-35(40-32)25-15-9-10-18-28(25)43/h7,9-10,15,18-19,23-24,26-27,29,32,43,51-52H,4-6,8,11-14,16-17,20-22H2,1-3H3,(H,38,47)(H,39,48)(H,45,46)/b19-7-
InChIKeyJORHSMOFGIVRFR-GXHLCREISA-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-2 (CHEBI:224290) is a depsipeptide (CHEBI:23643)
IUPAC Name 
(Z)-8-[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]-8-oxooct-6-enoic acid
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78444229ChemSpider