Mrv0541 03051408392D          

 17 17  0  0  0  0            999 V2000
    7.0466   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -1.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815   -1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385   -2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2956   -3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7360   -1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6104    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <ID>
CHEBI:41254

> <NAME>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <DEFINITION>
A furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases.

> <STAR>
3

> <SYNONYM>
CMPF; 3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid

> <IUPAC_NAME>
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

> <FORMULA>
C12H16O5

> <MASS>
240.25240

> <MONOISOTOPIC_MASS>
240.09977

> <CHARGE>
0

> <SMILES>
CCCc1oc(CCC(O)=O)c(C(O)=O)c1C

> <INCHI>
InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

> <INCHIKEY>
WMCQWXZMVIETAO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
86879-39-2

> <REAXYS_REGISTRY_NUMBER>
8151669

> <CHEMIDPLUS>
86879-39-2

> <PDBECHEM_ACCESSION>
C1F

> <PUBMED_CITATION>
8787801

$$$$