ChEBI


 10  9  0  0  1  0  0  0  0  0  2 V2000
   19.3593   -5.5511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.5111   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6630   -5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8148   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9666   -5.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1184   -6.2161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.9666   -4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5111   -7.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -4.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3187   -4.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  3  9  1  6  0  0  0
  3 10  1  1  0  0  0
M  CHG  2   1  -1   6  -1
M  END
> <ID>
CHEBI:30936

> <NAME>
L-citramalate(2-)

> <DEFINITION>
A citramalate(2−) that is the conjugate acid of L-citramalic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10889; CHEBI:18569; CHEBI:11039; CHEBI:30937; CHEBI:18775

> <SYNONYM>
S-Citramalate; L-Citramalate; (S)-citramalate; (S)-2-Methylmalate; (3S)-Citramalate; (3S)-citramalate; (2S)-2-hydroxy-2-methylsuccinate

> <IUPAC_NAME>
(2S)-2-hydroxy-2-methylbutanedioate

> <FORMULA>
C5H6O5

> <MASS>
146.09814

> <MONOISOTOPIC_MASS>
146.02262

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1

> <INCHIKEY>
XFTRTWQBIOMVPK-YFKPBYRVSA-L

> <KEGG_COMPOUND_ACCESSION>
C02614

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