Mrv0541 01191514072D          

 17 17  0  0  1  0            999 V2000
    9.1075   -6.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8102   -5.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971   -6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -5.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971   -7.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -7.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -5.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6791   -6.3260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2347   -5.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5357   -7.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075   -7.9848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9490   -6.2995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2234   -5.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8102   -8.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  1  0  0  0
  8 13  1  0  0  0  0
 13 17  1  6  0  0  0
M  CHG  2  10  -1  14  -1
M  END
> <ID>
CHEBI:29934

> <NAME>
(1s,4s)-prephenate(2-)

> <DEFINITION>
A prephenate(2−) obtained by deprotonation of both carboxy groups of (1s,4s)-prephenic acid; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26256; CHEBI:14884

> <SYNONYM>
prephenate; cis-prephenate

> <IUPAC_NAME>
cis-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate; (1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate

> <FORMULA>
C10H8O6

> <MASS>
224.16800

> <MONOISOTOPIC_MASS>
224.03319

> <CHARGE>
-2

> <SMILES>
O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O

> <INCHI>
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+

> <INCHIKEY>
FPWMCUPFBRFMLH-XGAOUMNUSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
3682733

> <REAXYS_REGISTRY_NUMBER>
3682733

> <KEGG_COMPOUND_ACCESSION>
C00254

> <METACYC_ACCESSION>
PREPHENATE

$$$$