Marvin  12180713552D          

 13 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2   3  -1   6  -1
M  END
> <ID>
CHEBI:35809

> <NAME>
2-(carboxymethyl)-2-hydroxysuccinate

> <DEFINITION>
A citrate(2−) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate.

> <STAR>
3

> <IUPAC_NAME>
2-(carboxymethyl)-2-hydroxybutanedioate

> <FORMULA>
C6H6O7

> <MASS>
190.10764

> <MONOISOTOPIC_MASS>
190.01245

> <CHARGE>
-2

> <SMILES>
OC(=O)CC(O)(CC([O-])=O)C([O-])=O

> <INCHI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2

> <INCHIKEY>
KRKNYBCHXYNGOX-UHFFFAOYSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
3673370

> <GMELIN_REGISTRY_NUMBER>
1342048

$$$$