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CHEBI:219026 - Delftibactin A

ChEBI IDCHEBI:219026
ChEBI NameDelftibactin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H68N14O18
Net Charge0
Average Mass1033.064
Monoisotopic Mass1032.48360
SMILESC/C=C(\NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C)C(O)C(C)N)C(O)C(=O)O)C(C)O)C(=O)NC(CCCN(O)C=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(O)C1=O
InChIInChI=1S/C40H68N14O18/c1-5-21(46-26(58)15-45-36(66)27(20(4)57)51-37(67)28(30(60)39(69)70)52-31(61)18(2)29(59)19(3)41)32(62)47-23(10-7-13-53(71)17-56)34(64)50-25(16-55)35(65)48-22(9-6-12-44-40(42)43)33(63)49-24-11-8-14-54(72)38(24)68/h5,17-20,22-25,27-30,55,57,59-60,71-72H,6-16,41H2,1-4H3,(H,45,66)(H,46,58)(H,47,62)(H,48,65)(H,49,63)(H,50,64)(H,51,67)(H,52,61)(H,69,70)(H4,42,43,44)/b21-5-
InChIKeyGCNNBBXYZHJYOR-SQFVCTCFSA-N
Species of MetaboliteComponentSourceComments
Delftia acidovorans (ncbitaxon:80866) - PubMed (23377039)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Delftibactin A (CHEBI:219026) is a peptide (CHEBI:16670)
IUPAC Name 
3-[(4-amino-3-hydroxy-2-methylpentanoyl)amino]-4-[[1-[[2-[[(Z)-1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-[ormyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
Manual XrefsDatabases
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