Marvin  05030614152D          

  7  6  0  0  1  0            999 V2000
   -0.1021   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:28340

> <NAME>
L-2-aminobutyrate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18733

> <SYNONYM>
(S)-2-Aminobutanoate

> <IUPAC_NAME>
(2S)-2-aminobutanoate

> <FORMULA>
C4H8NO2

> <MASS>
102.11186

> <MONOISOTOPIC_MASS>
102.05605

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1

> <INCHIKEY>
QWCKQJZIFLGMSD-VKHMYHEASA-M

> <BEILSTEIN_REGISTRY_NUMBER>
4958536

> <GMELIN_REGISTRY_NUMBER>
958982

> <KEGG_COMPOUND_ACCESSION>
C02356

$$$$