CHEBI:31432 - corynebactin

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ChEBI Name corynebactin
ChEBI ID CHEBI:31432
Definition A crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C39H42N6O18
Net Charge 0
Average Mass 882.78020
Monoisotopic Mass 882.256
InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1
InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-N
SMILES C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O
Metabolite of Species Details
Bacillus subtilis (NCBI:txid1423) See: PubMed
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing corynebactin (CHEBI:31432) has role bacterial metabolite (CHEBI:76969)
corynebactin (CHEBI:31432) has role metabolite (CHEBI:25212)
corynebactin (CHEBI:31432) is a catechols (CHEBI:33566)
corynebactin (CHEBI:31432) is a crown compound (CHEBI:37409)
corynebactin (CHEBI:31432) is a macrocyclic lactone (CHEBI:63944)
IUPAC Name
N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide)
Synonyms Sources
2,3-dihydroxybenzoate-glycine-threonine trimeric ester ChEBI
Bacillibactin KEGG COMPOUND
corynebactin UniProt
Corynebactin KEGG COMPOUND
Manual Xrefs Databases
Bacillibactin Wikipedia
C12219 KEGG COMPOUND
CPD-9984 MetaCyc
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Registry Numbers Types Sources
10414456 Reaxys Registry Number Reaxys
95536-41-7 CAS Registry Number KEGG COMPOUND
95536-41-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11112781 PubMed citation Europe PMC
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12377042 PubMed citation Europe PMC
16390102 PubMed citation Europe PMC
17012385 PubMed citation Europe PMC
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19816776 PubMed citation Europe PMC
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Last Modified
09 February 2015