Marvin  09120817022D          

 32 33  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 21  2  2  0  0  0  0
 23  2  1  0  0  0  0
  8  2  1  0  0  0  0
  3 23  2  0  0  0  0
  4  3  1  0  0  0  0
  1  4  2  0  0  0  0
 20  4  1  0  0  0  0
 21  1  1  0  0  0  0
 10  1  1  0  0  0  0
 19  5  2  0  0  0  0
 24  5  1  0  0  0  0
 16  5  1  0  0  0  0
  6 24  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 22  9  1  0  0  0  0
 19 10  1  0  0  0  0
  7 11  1  0  0  0  0
 13 11  1  0  0  0  0
 12 11  2  0  0  0  0
  8  7  1  0  0  0  0
 25  7  1  0  0  0  0
 15 14  1  0  0  0  0
 18 14  1  0  0  0  0
 17 14  2  0  0  0  0
 16 15  1  0  0  0  0
 29 15  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <ID>
CHEBI:50611

> <NAME>
N,N'-diformyldityrosine

> <STAR>
3

> <SYNONYM>
N,N'-bisformyl dityrosine

> <IUPAC_NAME>
3,3'-(6,6'-dihydroxybiphenyl-3,3'-diyl)bis[2-(formylamino)propanoic acid]

> <FORMULA>
C20H20N2O8

> <MASS>
416.38148

> <MONOISOTOPIC_MASS>
416.12197

> <CHARGE>
0

> <SMILES>
[H]C(=O)NC(Cc1ccc(O)c(c1)-c1cc(CC(NC([H])=O)C(O)=O)ccc1O)C(O)=O

> <INCHI>
InChI=1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)

> <INCHIKEY>
OUNKRBSXIMLJRR-UHFFFAOYSA-N

$$$$