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CHEBI:232568 - cupric yersiniabactin

Default Structure
ChEBI IDCHEBI:232568
ChEBI Namecupric yersiniabactin
Stars
SubmitterR. Stephan
DownloadsMolfile
FormulaC21H23CuN3O4S3
Net Charge0
Average Mass541.179
Monoisotopic Mass540.01467
SMILES[H][C@]12[O][Cu]345([O]C(=O)[C@@]6(C)CSC(=[N]63)C1(C)C)[O]c1ccccc1C1=[N]4[C@]([H])(CS1)C1SC[C@]2([H])[N]15
InChIInChI=1S/C21H25N3O4S3.Cu/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25;/h4-7,12-13,15,17,25H,8-10H2,1-3H3,(H,27,28);/q-2;+4/p-2/t12-,13+,15+,17?,21+;/m0./s1
InChIKeyKQTBFFUEBMGWJZ-AOWBWOEMSA-L
ChEBI Ontology
Outgoing Relation(s)
cupric yersiniabactin (CHEBI:232568) is a organic molecular entity (CHEBI:50860)
Citations