Marvin  11121015522D          

 15 15  0  0  0  0            999 V2000
    5.7610   -2.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -1.0931    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3364   -2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -3.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4761   -3.5231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4661   -4.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7750   -4.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0414   -4.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0414   -3.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2041   -3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -5.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -3.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -4.7771    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1772   -4.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  1  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6 11  1  6  0  0  0
  8  7  1  0  0  0  0
  7 15  1  1  0  0  0
  9  8  1  0  0  0  0
  8 12  1  6  0  0  0
 10  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 13  1  6  0  0  0
M  CHG  2   2   1  14   1
M  END
> <ID>
CHEBI:58035

> <NAME>
1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)

> <DEFINITION>
Dication of 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol arising from protonation of the amino and guanidino groups; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol dication; 1D-1-guanidino-3-amino-1,3-dideoxy-scyllo-inositol

> <FORMULA>
C7H18N4O4

> <MASS>
222.24220

> <MONOISOTOPIC_MASS>
222.13171

> <CHARGE>
2

> <SMILES>
NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1

> <INCHIKEY>
FXXWDCNDGPHMNA-FUHDGFEASA-P

$$$$