Marvin  11230609002D          

  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  0  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  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
   -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  END
> <ID>
CHEBI:18012

> <NAME>
fumaric acid

> <DEFINITION>
A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42743; CHEBI:5190; CHEBI:24124

> <SYNONYM>
trans-ethene-1,2-dioic acid; trans-Butenedioic acid; trans-but-2-enedioic acid; trans-1,2-ethylenedicarboxylic acid; Fumarsaeure; FUMARIC ACID; Fumaric acid; E297; (E)-2-butenedioic acid; (2E)-2-butenedioic acid

> <IUPAC_NAME>
(2E)-but-2-enedioic acid

> <FORMULA>
C4H4O4

> <MASS>
116.07220

> <MONOISOTOPIC_MASS>
116.01096

> <CHARGE>
0

> <SMILES>
OC(=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)/b2-1+

> <INCHIKEY>
VZCYOOQTPOCHFL-OWOJBTEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
605763

> <CAS_REGISTRY_NUMBER>
110-17-8

> <GMELIN_REGISTRY_NUMBER>
49855

> <REAXYS_REGISTRY_NUMBER>
605763

> <CHEMIDPLUS>
110-17-8

> <DRUGBANK_ACCESSION>
DB01677

> <KEGG_COMPOUND_ACCESSION>
C00122

> <KEGG_DRUG_ACCESSION>
D02308

> <KNAPSACK_ACCESSION>
C00001183

> <METACYC_ACCESSION>
FUM

> <NIST_CHEMISTRY_WEBBOOK>
110-17-8

> <PDBECHEM_ACCESSION>
FUM

> <WIKIPEDIA_ACCESSION>
Fumaric_Acid

> <PUBMED_CITATION>
17439666; 21414846; 22113915; 22217732; 22516248; 23472183

$$$$