Marvin  01311310532D          

 12 12  0  0  1  0            999 V2000
   10.3467   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -6.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3467   -6.6991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0611   -6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -5.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7756   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7756   -4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4901   -5.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3467   -7.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -5.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9177   -6.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  1  0  0  0
  2 11  2  0  0  0  0
  3 12  1  6  0  0  0
M  END
> <ID>
CHEBI:29514

> <NAME>
5-amino-5-deoxy-3-dehydroshikimic acid

> <DEFINITION>
A γ-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively.

> <STAR>
3

> <SYNONYM>
AminoDHS; 5-Deoxy-5-amino-3-dehydroshikimic acid

> <IUPAC_NAME>
(4S,5R)-5-amino-4-hydroxy-3-oxocyclohex-1-ene-1-carboxylic acid

> <FORMULA>
C7H9NO4

> <MASS>
171.15070

> <MONOISOTOPIC_MASS>
171.05316

> <CHARGE>
0

> <SMILES>
N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O

> <INCHI>
InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

> <INCHIKEY>
NTKDYXWKDJOXSZ-XINAWCOVSA-N

> <REAXYS_REGISTRY_NUMBER>
5810270

> <KEGG_COMPOUND_ACCESSION>
C12108

> <METACYC_ACCESSION>
CPD-10230

> <PUBMED_CITATION>
9497318

$$$$