18320455
  CDK     0409211651

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 14  2  0  0  0  0 
  3 15  1  0  0  0  0 
  4 15  2  0  0  0  0 
  5 10  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:168570

> <NAME>
DL-Ornithino-L-alanine

> <STAR>
2

> <IUPAC_NAME>
2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid

> <FORMULA>
C8H17N3O4

> <MASS>
219.241

> <MONOISOTOPIC_MASS>
219.12191

> <CHARGE>
0

> <SMILES>
OC(=O)C(N)CCCNCC(N)C(O)=O

> <INCHI>
InChI=1S/C8H17N3O4/c9-5(7(12)13)2-1-3-11-4-6(10)8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15)

> <INCHIKEY>
BKYZUPUACXSQQT-UHFFFAOYSA-N

$$$$