Marvin  08021214232D          

 12 11  0  0  0  0            999 V2000
   -0.2737    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    0.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    0.8741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    0.8741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7026    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  8  1  0  0  0  0
  3  2  1  0  0  0  0
  3 10  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  9  4  1  0  0  0  0
  5 12  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:66922

> <NAME>
citrullinate

> <DEFINITION>
An α-amino acid anion that is the conjugate base of citrulline, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <IUPAC_NAME>
2-amino-5-(carbamoylamino)pentanoate

> <FORMULA>
C6H12N3O3

> <MASS>
174.17780

> <MONOISOTOPIC_MASS>
174.08841

> <CHARGE>
-1

> <SMILES>
NC(CCCNC(N)=O)C([O-])=O

> <INCHI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/p-1

> <INCHIKEY>
RHGKLRLOHDJJDR-UHFFFAOYSA-M

$$$$