Marvin  08091308522D          

  9  8  0  0  0  0            999 V2000
   12.9305   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9305   -7.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705   -5.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2134   -6.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7877   -6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3534   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6419   -6.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  7  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <ID>
CHEBI:75146

> <NAME>
monomethyl succinate

> <DEFINITION>
A dicarboxylic acid monoester that is succinic acid in which one of the carboxy groups has been converted to its methyl ester.

> <STAR>
3

> <SYNONYM>
succinic acid, monomethyl ester; succinic acid monomethyl ester; succinic acid 4-methyl ester; methyl hydrogen succinate; butanedioic acid, 1-methyl ester; butanedioic acid monomethyl ester; butanedioic acid 1-methyl ester; 3-carbomethoxypropanoic acid

> <IUPAC_NAME>
4-methoxy-4-oxobutanoic acid

> <FORMULA>
C5H8O4

> <MASS>
132.11460

> <MONOISOTOPIC_MASS>
132.04226

> <CHARGE>
0

> <SMILES>
COC(=O)CCC(O)=O

> <INCHI>
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)

> <INCHIKEY>
JDRMYOQETPMYQX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3878-55-5

> <REAXYS_REGISTRY_NUMBER>
1722669

> <CHEMIDPLUS>
3878-55-5

> <NIST_CHEMISTRY_WEBBOOK>
3878-55-5

> <PUBMED_CITATION>
12145163; 12369722; 1322278; 3047128; 6712257; 7710767; 7712680; 7733255; 7857680; 7979832; 8293819; 9697158

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