ChEBI
  Marvin  10291015552D          

 14 14  0  0  1  0            999 V2000
    7.6474   -2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   -2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   -2.9711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6699   -1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -3.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -2.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912   -3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -4.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571   -2.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  7  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <ID>
CHEBI:16852

> <NAME>
L-dopaquinone

> <DEFINITION>
An L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4699; CHEBI:14204; CHEBI:23887

> <SYNONYM>
L-dopaquinone; Dopaquinone; DOPAquinone; (S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate

> <IUPAC_NAME>
3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine

> <FORMULA>
C9H9NO4

> <MASS>
195.17210

> <MONOISOTOPIC_MASS>
195.05316

> <CHARGE>
0

> <SMILES>
N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O

> <INCHI>
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHIKEY>
AHMIDUVKSGCHAU-LURJTMIESA-N

> <CAS_REGISTRY_NUMBER>
25520-73-4

> <REAXYS_REGISTRY_NUMBER>
4182522

> <CHEMIDPLUS>
25520-73-4

> <KEGG_COMPOUND_ACCESSION>
C00822

> <METACYC_ACCESSION>
DOPAQUINONE

> <WIKIPEDIA_ACCESSION>
L-Dopaquinone

$$$$