ChEBI


 12 12  0  0  1  0  0  0  0  0  2 V2000
   14.1740  -23.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8292  -23.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223  -23.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1706  -22.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8292  -24.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223  -24.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188  -22.1202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5188  -22.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1740  -24.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4809  -24.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8705  -24.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1706  -25.5133    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  CHG  1   7  -1
M  END
> <ID>
CHEBI:16630

> <NAME>
3-dehydroshikimate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of 3-dehydroshikimic acid, arising from deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11782; CHEBI:17841; CHEBI:12123; CHEBI:20566; CHEBI:19998

> <SYNONYM>
3-dehydroshikimate

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

> <FORMULA>
C7H7O5

> <MASS>
171.12748

> <MONOISOTOPIC_MASS>
171.02990

> <CHARGE>
-1

> <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)/p-1/t5-,6-/m1/s1

> <INCHIKEY>
SLWWJZMPHJJOPH-PHDIDXHHSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
2938338

> <KEGG_COMPOUND_ACCESSION>
C02637

> <METACYC_ACCESSION>
3-DEHYDRO-SHIKIMATE

$$$$