ChEBI
  Marvin  03021115352D          

 12 12  0  0  1  0            999 V2000
   15.4805  -25.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1961  -25.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7687  -25.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768  -24.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1961  -26.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7687  -26.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1847  -24.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649  -24.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4805  -27.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9079  -27.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0569  -27.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768  -27.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  2  0  0  0  0
  9 12  1  6  0  0  0
  6  9  1  0  0  0  0
M  END
> <ID>
CHEBI:30918

> <NAME>
3-dehydroshikimic acid

> <DEFINITION>
A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42005; CHEBI:2052; CHEBI:1488; CHEBI:19999

> <SYNONYM>
5-dehydroshikimic acid; 5-Dehydroshikimate; 3-dehydroshikimic acid; 3-Dehydroshikimate; (-)-3-dehydroshikimic acid

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

> <FORMULA>
C7H8O5

> <MASS>
172.13540

> <MONOISOTOPIC_MASS>
172.03717

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

> <INCHIKEY>
SLWWJZMPHJJOPH-PHDIDXHHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2099598

> <REAXYS_REGISTRY_NUMBER>
2938338

> <DRUGBANK_ACCESSION>
DB04347

> <KEGG_COMPOUND_ACCESSION>
C02637

> <KNAPSACK_ACCESSION>
C00019663

> <WIKIPEDIA_ACCESSION>
3-Dehydroshikimic_acid

> <PUBMED_CITATION>
10514257

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