ChEBI
  Marvin  05080816532D          

 13 12  0  0  1  0            999 V2000
    8.0628   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -4.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -3.8785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0628   -2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496   -3.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -4.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -5.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6440   -5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626   -6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439   -6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  1  2  0  0  0  0
  6  3  1  0  0  0  0
  6  9  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <ID>
CHEBI:49259

> <NAME>
(2S)-2-[(R)-1-carboxyethylamino]pentanoic acid

> <DEFINITION>
The (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid.

> <STAR>
3

> <IUPAC_NAME>
N-[(1R)-1-carboxyethyl]-L-norvaline; (2S)-2-{[(1R)-1-carboxyethyl]amino}pentanoic acid

> <FORMULA>
C8H15NO4

> <MASS>
189.20904

> <MONOISOTOPIC_MASS>
189.10011

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1

> <INCHIKEY>
AMDDRMIFTJHJGD-RITPCOANSA-N

> <KEGG_COMPOUND_ACCESSION>
C06326

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