Ketcher 11011611282D 1   1.00000     0.00000     0

  9  8  0     0  0            999 V2000
   25.3702   -8.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5051   -9.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6255   -8.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604   -9.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702   -7.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2209   -9.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7604  -10.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8952   -8.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5051  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  6  1  1  0     0  0
  5  1  2  0     0  0
  3  2  1  0     0  0
  9  2  2  0     0  0
  4  3  1  0     0  0
  8  4  1  0     0  0
  7  4  2  0     0  0
M  END
> <ID>
CHEBI:30838

> <NAME>
itaconic acid

> <DEFINITION>
A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6074; CHEBI:24933

> <SYNONYM>
propylenedicarboxylic acid; Methylenesuccinic acid; methylenebutanedioic acid; Itaconic acid; 2-propene-1,2-dicarboxylic acid; 2-methylenesuccinic acid

> <IUPAC_NAME>
2-methylidenebutanedioic acid

> <FORMULA>
C5H6O4; C5H6O4

> <MASS>
130.099

> <MONOISOTOPIC_MASS>
130.02661

> <CHARGE>
0

> <SMILES>
C(C(CC(O)=O)=C)(O)=O

> <INCHI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

> <INCHIKEY>
LVHBHZANLOWSRM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1759501

> <CAS_REGISTRY_NUMBER>
97-65-4

> <GMELIN_REGISTRY_NUMBER>
240640

> <REAXYS_REGISTRY_NUMBER>
1759501

> <CHEMIDPLUS>
97-65-4

> <ECMDB_ACCESSION>
ECMDB02092

> <KEGG_COMPOUND_ACCESSION>
C00490

> <KNAPSACK_ACCESSION>
C00033964

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01170063

> <METACYC_ACCESSION>
ITACONATE

> <NIST_CHEMISTRY_WEBBOOK>
97-65-4

> <WIKIPEDIA_ACCESSION>
Itaconic_acid

> <YMDB_ACCESSION>
YMDB00716

> <PUBMED_CITATION>
18584171; 23420787; 23610393; 24169454

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