Marvin  11230609082D          

  8  7  0  0  0  0            999 V2000
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  7  1  0  0  0  0
  7  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
M  CHG  2   2  -1   4  -1
M  END
> <ID>
CHEBI:29806

> <NAME>
fumarate(2-)

> <DEFINITION>
A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2−)

> <STAR>
3

> <SECONDARY_ID>
CHEBI:24122; CHEBI:42511; CHEBI:14284

> <SYNONYM>
fumarate; FUMARATE; (E)-2-butenedioic acid, ion(2-); (2E)-but-2-enedioate

> <IUPAC_NAME>
(2E)-but-2-enedioate

> <FORMULA>
C4H2O4

> <MASS>
114.05628

> <MONOISOTOPIC_MASS>
113.99641

> <CHARGE>
-2

> <SMILES>
[O-]C(=O)\C=C\C([O-])=O

> <INCHI>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+

> <INCHIKEY>
VZCYOOQTPOCHFL-OWOJBTEDSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
1861276

> <CAS_REGISTRY_NUMBER>
142-42-7

> <GMELIN_REGISTRY_NUMBER>
325288

> <REAXYS_REGISTRY_NUMBER>
1861276

> <CHEMIDPLUS>
142-42-7

> <DRUGBANK_ACCESSION>
DB01677

> <KEGG_COMPOUND_ACCESSION>
C00122

> <METACYC_ACCESSION>
FUM

> <PDBECHEM_ACCESSION>
FUM

> <PUBMED_CITATION>
15618158; 16857679; 17190852; 22052553; 22405071

$$$$