Marvin  11080616592D          

  9  8  0  0  1  0            999 V2000
    1.7862   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   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
   -1.0717   -1.0312    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
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  6  1  0  0  0  0
  2  8  1  0  0  0  0
  4  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:22653

> <NAME>
asparagine

> <DEFINITION>
An α-amino acid in which one of the hydrogens attached to the α-carbon of glycine is substituted by a 2-amino-2-oxoethyl group.

> <STAR>
3

> <SYNONYM>
N; Hasp; DL-Asparagine; asparagina; Asparagin; ASN; Asn; 2-amino-3-carbamoylpropanoic acid; 2,4-diamino-4-oxobutanoic acid

> <IUPAC_NAME>
asparagine

> <FORMULA>
C4H8N2O3

> <MASS>
132.11800

> <MONOISOTOPIC_MASS>
132.05349

> <CHARGE>
0

> <SMILES>
NC(CC(N)=O)C(O)=O

> <INCHI>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)

> <INCHIKEY>
DCXYFEDJOCDNAF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1723525

> <CAS_REGISTRY_NUMBER>
3130-87-8

> <GMELIN_REGISTRY_NUMBER>
279043

> <REAXYS_REGISTRY_NUMBER>
1723525

> <CHEMIDPLUS>
3130-87-8

> <KEGG_COMPOUND_ACCESSION>
C16438

> <WIKIPEDIA_ACCESSION>
Asparagine

> <PUBMED_CITATION>
22264337; 22770225

$$$$