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CHEBI:221928 - Delftibactin B

ChEBI IDCHEBI:221928
ChEBI NameDelftibactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H70N14O18
Net Charge0
Average Mass1047.091
Monoisotopic Mass1046.49925
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(C)=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(O)C1=O
InChIInChI=1S/C41H70N14O18/c1-6-22(47-27(59)16-46-37(67)28(20(4)57)52-38(68)29(31(61)40(70)71)53-32(62)18(2)30(60)19(3)42)33(63)48-24(11-8-14-54(72)21(5)58)35(65)51-26(17-56)36(66)49-23(10-7-13-45-41(43)44)34(64)50-25-12-9-15-55(73)39(25)69/h6,18-20,23-26,28-31,56-57,60-61,72-73H,7-17,42H2,1-5H3,(H,46,67)(H,47,59)(H,48,63)(H,49,66)(H,50,64)(H,51,65)(H,52,68)(H,53,62)(H,70,71)(H4,43,44,45)/b22-6-
InChIKeyYHBAYFBDFCGZTI-HCDFXORVSA-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 B (CHEBI:221928) is a peptide (CHEBI:16670)
IUPAC Name 
4-[[1-[[2-[[(Z)-1-[[5-[acetyl(hydroxy)amino]-1-[[1-[[5-(diaminomethylideneamino)-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(4-amino-3-hydroxy-2-methylpentanoyl)amino]-2-hydroxy-4-oxobutanoic acid