Ketcher 02241611302D 1   1.00000     0.00000     0

  9  8  0     1  0            999 V2000
   12.4882   -3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582   -3.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -2.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -4.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561   -3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561   -4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220   -3.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  2  9  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  5  6  1  0     0  0
  5  7  1  1     0  0
  5  8  1  0     0  0
  6  9  1  0     0  0
M  END
> <ID>
CHEBI:91316

> <NAME>
(S)-methylsuccinic acid

> <DEFINITION>
A 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration.

> <STAR>
3

> <SYNONYM>
(S)-2-methylbutanedioic acid

> <IUPAC_NAME>
(2S)-2-methylbutanedioic acid

> <FORMULA>
C5H8O4

> <MASS>
132.115

> <MONOISOTOPIC_MASS>
132.04226

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHIKEY>
WXUAQHNMJWJLTG-VKHMYHEASA-N

> <REAXYS_REGISTRY_NUMBER>
1722948

$$$$