Marvin  10300814352D          

 14 13  0  0  1  0            999 V2000
   -0.7199   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7054   -0.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4252   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  1  0  0  0
  2 14  1  6  0  0  0
M  END
> <ID>
CHEBI:50948

> <NAME>
(2S,3S)-2-methylcitric acid

> <DEFINITION>
The (2S,3S)-diastereomer of 2-methylcitric acid.

> <STAR>
3

> <IUPAC_NAME>
3-C-carboxy-2,4-dideoxy-4-methyl-D-erythro-pentaric acid; (2S,3S)-2-hydroxybutane-1,2,3-tricarboxylic acid

> <FORMULA>
C7H10O7

> <MASS>
206.15010

> <MONOISOTOPIC_MASS>
206.04265

> <CHARGE>
0

> <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)/t3-,7+/m1/s1

> <INCHIKEY>
YNOXCRMFGMSKIJ-NFNCENRGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2332363

$$$$