Ketcher 03292111332D 1   1.00000     0.00000     0

  9  8  0     1  0            999 V2000
   10.1175   -4.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874   -3.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -5.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -5.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -2.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854   -4.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6534   -4.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195   -3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  6  3  1  1     0  0
  7  2  1  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  8  6  1  0     0  0
  9  6  1  0     0  0
  9  7  1  0     0  0
M  END
> <ID>
CHEBI:18051

> <NAME>
L-aspartic acid 4-semialdehyde

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6194; CHEBI:13087; CHEBI:21245

> <SYNONYM>
L-aspartic beta-semialdehyde; L-aspartic acid beta-semialdehyde; L-aspartic 4-semialdehyde; aspartic beta-semialdehyde; 3-formylalanine; (S)-2-amino-4-oxobutanoic acid

> <IUPAC_NAME>
(2S)-2-amino-4-oxobutanoic acid

> <FORMULA>
C4H7NO3

> <MASS>
117.104

> <MONOISOTOPIC_MASS>
117.04259

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

> <INCHIKEY>
HOSWPDPVFBCLSY-VKHMYHEASA-N

> <CAS_REGISTRY_NUMBER>
2338-03-6

> <CHEMIDPLUS>
2338-03-6

> <KEGG_COMPOUND_ACCESSION>
C00441

> <KNAPSACK_ACCESSION>
C00007469

> <PUBMED_CITATION>
10759521; 14353904; 1955861; 3697846; 4390206; 4390536; 4609075; 7041905; 9260954; 974097; 9864317

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