Marvin  03231111492D          

  9  8  0  0  0  0            999 V2000
    9.6714   -6.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -6.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714   -7.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -5.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -5.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714   -4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <ID>
CHEBI:17626

> <NAME>
citraconic acid

> <DEFINITION>
A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1207; CHEBI:19703; CHEBI:19704; CHEBI:11623

> <SYNONYM>
Methylmaleic acid; Methyl-maleinsaeure; Citraconsaeure; Citraconic acid; Citraconic acid; cis-Methylbutenedioic acid; cis-2-methylbutenedioic acid; alpha-methylmaleic acid; 2-methylmaleic acid; 2-Methyl-2-butenedioic acid; (Z)-2-Methyl-2-butenedioic acid

> <IUPAC_NAME>
(2Z)-2-methylbut-2-enedioic acid

> <FORMULA>
C5H6O4

> <MASS>
130.09870

> <MONOISOTOPIC_MASS>
130.02661

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

> <INCHIKEY>
HNEGQIOMVPPMNR-IHWYPQMZSA-N

> <CAS_REGISTRY_NUMBER>
498-23-7

> <REAXYS_REGISTRY_NUMBER>
1722679

> <CHEMIDPLUS>
498-23-7

> <DRUGBANK_ACCESSION>
DB04734

> <KEGG_COMPOUND_ACCESSION>
C02226

> <METACYC_ACCESSION>
2-METHYLMALEATE

> <NIST_CHEMISTRY_WEBBOOK>
498-23-7

> <WIKIPEDIA_ACCESSION>
Citraconic_acid

> <PUBMED_CITATION>
101016; 18852880; 955226

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