Ketcher 06082114362D 1   1.00000     0.00000     0

 16 18  0     0  0            999 V2000
    1.7353    3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 15  1  0     0  0
 14  4  2  0     0  0
 13 10  2  0     0  0
 14 12  1  0     0  0
 11  5  2  0     0  0
 10  7  1  0     0  0
 12  9  2  0     0  0
  8  2  2  0     0  0
  8 13  1  0     0  0
  4  7  1  0     0  0
  6 11  1  0     0  0
  7  6  2  0     0  0
  5 14  1  0     0  0
 15  3  2  0     0  0
  3  5  1  0     0  0
  2  6  1  0     0  0
  1 10  1  0     0  0
 11 16  1  0     0  0
M  CHG  2   1  -1  11   1
M  END
> <ID>
CHEBI:8653

> <NAME>
pyocyanine

> <DEFINITION>
An iminium betaine that is 5-methylphenazin-5-ium which is substituted at position 1 by an oxidanidyl group. An antibiotic pigment produced by Pseudomonas aeruginosa.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:137500

> <SYNONYM>
pyocyanin

> <IUPAC_NAME>
5-methylphenazin-5-ium-1-olate

> <FORMULA>
C13H10N2O

> <MASS>
210.236

> <MONOISOTOPIC_MASS>
210.07931

> <CHARGE>
0

> <SMILES>
C[N+]1=C2C=CC=CC2=NC2=C1C=CC=C2[O-]

> <INCHI>
InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3

> <INCHIKEY>
YNCMLFHHXWETLD-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
85-66-5

> <REAXYS_REGISTRY_NUMBER>
11862

> <CHEMIDPLUS>
85-66-5

> <KEGG_COMPOUND_ACCESSION>
C01748

> <METACYC_ACCESSION>
CPD-12847

> <PDBECHEM_ACCESSION>
3J8

> <WIKIPEDIA_ACCESSION>
Pyocyanin

> <PUBMED_CITATION>
21888766; 31647218; 31981486; 32417365; 32707314; 32763156; 33398400; 33545813; 33578646; 27322205; 27517959; 27559393; 27940577; 28333255; 28408162; 28558232; 28607159

$$$$