ChEBI
  Marvin  02141111382D          

 10  9  0  0  0  0            999 V2000
   12.0087   -3.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4377   -3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522   -3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8666   -3.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5811   -3.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8666   -2.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232   -4.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9644   -2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8444   -2.8128    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  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <ID>
CHEBI:15584

> <NAME>
citramalic acid

> <DEFINITION>
A 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23319; CHEBI:3725

> <SYNONYM>
citramalic acids; Citramalic acid; alpha-hydroxypyrotartaric acid; alpha-Hydroxypyrotartaric acid; 2-methylmalic acid; 2-Methylmalic acid; 2-hydroxy-2-methylsuccinic acid; 2-hydroxy-2-methylbutanedioic acid; (+-)-2-hydroxy-2-methylsuccinic acid

> <IUPAC_NAME>
2-hydroxy-2-methylbutanedioic acid

> <FORMULA>
C5H8O5

> <MASS>
148.11400

> <MONOISOTOPIC_MASS>
148.03717

> <CHARGE>
0

> <SMILES>
CC(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)

> <INCHIKEY>
XFTRTWQBIOMVPK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2306-22-1

> <REAXYS_REGISTRY_NUMBER>
1723817

> <CHEMIDPLUS>
2306-22-1

> <KEGG_COMPOUND_ACCESSION>
C00815

> <KNAPSACK_ACCESSION>
C00001181

> <YMDB_ACCESSION>
YMDB01584

> <PUBMED_CITATION>
13160012; 14470458; 17439666; 21871058; 6145530; 7408203

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