Mrv0541 07301414012D          

 31 33  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -2.9195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4088   -4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.9609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4088   -3.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -2.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644   -1.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -3.3734    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690    0.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -1.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    1.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -5.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4849   -5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -6.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -5.0158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3401   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -7.1593    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7224   -6.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5 11  1  0  0  0  0
  4 10  1  1  0  0  0
  5  4  1  0  0  0  0
  5 13  1  6  0  0  0
 14  8  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 20  1  0  0  0  0
  1 22  1  0  0  0  0
 19  1  1  0  0  0  0
 15 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 24  1  0  0  0  0
 25 28  1  1  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  CHG  3   7  -1  28   1  30  -1
M  END
> <ID>
CHEBI:78516

> <NAME>
3'-(L-aspartate)adenylyl(1-) group

> <DEFINITION>
An organic anionic group obtained by deprotonation of the phosphate and carboxy functions as well as protonation of the amino function of 3'-(L-aspartyl)adenylyl group; major species at 7.3.

> <STAR>
3

> <SYNONYM>
3'-O-adenylyl -L-aspartate group

> <FORMULA>
C14H17N6O9P

> <MASS>
444.29390

> <MONOISOTOPIC_MASS>
444.07946

> <CHARGE>
-1

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(-*)=O)[C@@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@H]1O

$$$$