Mrv0541 10211313532D          

 10  9  0  0  0  0            999 V2000
    0.1179   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <ID>
CHEBI:76004

> <NAME>
dimethyl fumarate

> <DEFINITION>
An enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis.

> <STAR>
3

> <SYNONYM>
trans-Butenedioic acid dimethyl ester; trans-1,2-Ethylenedicarboxylic acid dimethyl ester; Tecfidera; Fumaric acid, dimethyl ester; Dimethyl trans-ethylenedicarboxylate; 1,2-bis(methoxycarbonyl)-trans-ethylene; (E)-But-2-enedioic acid dimethyl ester

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

> <FORMULA>
C6H8O4

> <MASS>
144.12530

> <MONOISOTOPIC_MASS>
144.04226

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+

> <INCHIKEY>
LDCRTTXIJACKKU-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
624-49-7

> <REAXYS_REGISTRY_NUMBER>
774590

> <CHEMIDPLUS>
624-49-7

> <DRUGBANK_ACCESSION>
DB08908

> <KEGG_DRUG_ACCESSION>
D03846

> <NIST_CHEMISTRY_WEBBOOK>
624-49-7

> <WIKIPEDIA_ACCESSION>
Dimethyl_fumarate

> <PUBMED_CITATION>
23946617; 24061646; 24131282

$$$$