Mrv0541 01201412262D          

 12 12  0  0  0  0            999 V2000
    4.2282    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8957   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.4321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0391   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -1.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0391    0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -1.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  1  0  0  0
 11  8  2  0  0  0  0
  4 12  2  0  0  0  0
M  END
> <ID>
CHEBI:77030

> <NAME>
3-(5-oxoisoxazolin-4-yl)-L-alanine

> <DEFINITION>
A member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group.

> <STAR>
3

> <SYNONYM>
beta-(isoxazolin-5-on-4-yl)-L-alanine

> <IUPAC_NAME>
3-(5-oxo-2,5-dihydro-1,2-oxazol-4-yl)-L-alanine

> <FORMULA>
C6H8N2O4

> <MASS>
172.13870

> <MONOISOTOPIC_MASS>
172.04841

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1c[nH]oc1=O)C(O)=O

> <INCHI>
InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1

> <INCHIKEY>
LVNJBTYSYFSYFG-BYPYZUCNSA-N

> <REAXYS_REGISTRY_NUMBER>
4842550

> <PUBMED_CITATION>
8889043

$$$$