Marvin  11170609032D          

 23 25  0  0  0  0            999 V2000
   -1.6775   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2485   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
 11 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  1   6   1
M  END
> <ID>
CHEBI:40856

> <NAME>
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium

> <STAR>
3

> <SECONDARY_ID>
CHEBI:37053; CHEBI:40849

> <SYNONYM>
PTERIC ACID; 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM

> <IUPAC_NAME>
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium

> <FORMULA>
C14H13N6O3

> <MASS>
313.29166

> <MONOISOTOPIC_MASS>
313.10436

> <CHARGE>
1

> <SMILES>
Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1

> <INCHI>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1

> <INCHIKEY>
JOAQINSXLLMRCV-UHFFFAOYSA-O

> <PDBECHEM_ACCESSION>
APT

$$$$