Ketcher 03071713442D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   12.8652   -8.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0562   -9.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3652  -10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3652  -10.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6742   -9.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9530  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7774  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683  -11.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774  -12.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864  -11.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9530  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6440  -11.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4530  -12.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619  -11.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2400  -12.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9094  -11.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003  -10.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6221  -10.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901  -12.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210  -11.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301  -10.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083  -10.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6252   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -7.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3683   -9.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -9.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   -7.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  7  8  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  7 11  2  0     0  0
 12  6  1  0     0  0
  6 13  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 12 19  2  0     0  0
 12 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  8 23  2  0     0  0
  8  9  1  0     0  0
  9 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  5 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
  2 27  1  0     0  0
 27 28  1  0     0  0
 27 29  2  0     0  0
M  END
> <ID>
CHEBI:41625

> <NAME>
chromopyrrolic acid

> <DEFINITION>
A pyrroledicarboxylic acid that is pyrrole-2,5-dicarboxylic acid in which the hydrogens at positions 3 and 4 have been replaced by indol-3-yl groups.

> <STAR>
3

> <SYNONYM>
3,4-di(indol-3-yl)pyrrole-2,5-dicarboxylic acid

> <IUPAC_NAME>
3,4-di(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <FORMULA>
C22H15N3O4

> <MASS>
385.373

> <MONOISOTOPIC_MASS>
385.10626

> <CHARGE>
0

> <SMILES>
N1C(=C(C(=C1C(=O)O)C=2C3=CC=CC=C3NC2)C=4C5=CC=CC=C5NC4)C(O)=O

> <INCHI>
InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)

> <INCHIKEY>
FZDVNXHYGMEEDT-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
6352805

> <KEGG_COMPOUND_ACCESSION>
C21125

> <METACYC_ACCESSION>
CPD-11786

> <PDBECHEM_ACCESSION>
CRR

> <PUBMED_CITATION>
16313168; 16874749; 16967980; 18481854; 19246195; 19385626; 19756308; 19756309; 19809190; 20148525; 20490411; 24648189; 24921938; 25837855; 25872030

$$$$