Ketcher 08061915312D 1   1.00000     0.00000     0

 13 12  0     0  0            999 V2000
    7.9017   -8.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679   -6.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338  -11.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017  -11.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -8.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679   -9.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679   -7.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679  -10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -8.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   -7.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0     0  0
  2 10  2  0     0  0
  3 11  2  0     0  0
  4 12  2  0     0  0
  7  5  1  6     0  0
  5 12  1  0     0  0
  6 11  1  0     0  0
  7  8  1  0     0  0
  7 10  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 12 13  1  0     0  0
M  CHG  1   1  -1
M  END
> <ID>
CHEBI:143880

> <NAME>
N-acetyl-D-glutaminate

> <DEFINITION>
The conjugate base of N2-acetyl-D-glutamine; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
N-acetyl-D-glutamine

> <IUPAC_NAME>
(2R)-2-acetamido-5-amino-5-oxopentanoate

> <FORMULA>
C7H11N2O4

> <MASS>
187.176

> <MONOISOTOPIC_MASS>
187.07243

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-1/t5-/m1/s1

> <INCHIKEY>
KSMRODHGGIIXDV-RXMQYKEDSA-M

> <PUBMED_CITATION>
15313614

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