134812142
  CDK     1202211636

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5146    0.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -2.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2 17  1  0  0  0  0 
  3 17  2  0  0  0  0 
  4 18  2  0  0  0  0 
  5 19  1  0  0  0  0 
  6 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 12  1  0  0  0  0 
  9 15  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:185438

> <NAME>
3-carboxy-4-methyl-5-(4-oxopentyl)-2-furanpropanoic acid

> <STAR>
2

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

> <FORMULA>
C14H18O6

> <MASS>
282.292

> <MONOISOTOPIC_MASS>
282.11034

> <CHARGE>
0

> <SMILES>
O1C(CCCC(=O)C)=C(C(=C1CCC(O)=O)C(O)=O)C

> <INCHI>
InChI=1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)

> <INCHIKEY>
OWPHNZJOHJVXST-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01150067

$$$$