ACD/Labs02152209262D

 12 11  0  0  0  0  0  0  0  0  1 V2000
   15.1497  -11.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3014  -10.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0603  -11.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2120  -10.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7567  -11.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050  -10.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0600  -12.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3014   -9.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4532  -11.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4532  -12.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9085  -10.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9085   -9.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  2  0  0  0  0
 11  3  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9 10  1  4  0  0  0
 11 12  1  4  0  0  0
M  END
> <ID>
CHEBI:16886

> <NAME>
2-aminomuconic acid

> <DEFINITION>
The 2-amino derivative of muconic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11524; CHEBI:19473; CHEBI:1021

> <SYNONYM>
alpha-aminomuconic acid; 2-Aminomuconic acid; 2-amino-2,4-hexadienedioic acid

> <IUPAC_NAME>
2-aminohexa-2,4-dienedioic acid

> <FORMULA>
C6H7NO4

> <MASS>
157.125

> <MONOISOTOPIC_MASS>
157.03751

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)

> <INCHIKEY>
ZRHONLCTYUYMIQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4548-99-6

> <KEGG_COMPOUND_ACCESSION>
C02220

> <KNAPSACK_ACCESSION>
C00007493

> <PUBMED_CITATION>
14275130; 14275130

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