Mrv0541 09181412022D          

 17 17  0  0  0  0            999 V2000
   10.5059   -6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1738   -6.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   -5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8408   -6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853   -5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6257   -6.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978   -7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5826   -7.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7548   -8.5154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1952   -7.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7215   -6.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1080   -6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236   -6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2747   -4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0696   -4.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -4.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8902   -5.0265    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  CHG  1   9  -1
M  END
> <ID>
CHEBI:82986

> <NAME>
3-carboxy-4-methyl-5-propyl-2-furanpropanoate

> <DEFINITION>
A dicarboxylic acid monoanion that is the conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid.

> <STAR>
3

> <IUPAC_NAME>
3-(3-carboxy-4-methyl-5-propylfuran-2-yl)propanoate

> <FORMULA>
C12H15O5

> <MASS>
239.24500

> <MONOISOTOPIC_MASS>
239.09250

> <CHARGE>
-1

> <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)/p-1

> <INCHIKEY>
WMCQWXZMVIETAO-UHFFFAOYSA-M

$$$$