Marvin  10300814402D          

 14 13  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  5  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  2  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
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  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
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 14  1  1  0  0  0
M  CHG  3   3  -1   6  -1   9  -1
M  END
> <ID>
CHEBI:10860

> <NAME>
(2R,3S)-2-methylcitrate(3-)

> <STAR>
3

> <SYNONYM>
(2R, 3S)-2-Hydroxybutane-1,2,3-tricarboxylate

> <IUPAC_NAME>
(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate

> <FORMULA>
C7H7O7

> <MASS>
203.12628

> <MONOISOTOPIC_MASS>
203.02082

> <CHARGE>
-3

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

> <INCHI>
InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1

> <INCHIKEY>
YNOXCRMFGMSKIJ-WVBDSBKLSA-K

> <KEGG_COMPOUND_ACCESSION>
C02225

$$$$