Mrv0541 12151413262D          

 13 12  0  0  0  0            999 V2000
    4.7440   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162   -0.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306   -1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -2.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:84086

> <NAME>
6-(2-hydroxyethoxy)-6-oxohexanoic acid

> <DEFINITION>
A dicarboxylic acid monoester obtained by the formal condensation of one of the hydroxy groups of ethylene glycol with one of the carboxy groups of  adipic acid.

> <STAR>
3

> <SYNONYM>
adipinic acid ethylene glycol monoester; (2-hydroxyethyl) hydrogen adipate

> <IUPAC_NAME>
6-(2-hydroxyethoxy)-6-oxohexanoic acid

> <FORMULA>
C8H14O5

> <MASS>
190.19380

> <MONOISOTOPIC_MASS>
190.08412

> <CHARGE>
0

> <SMILES>
OCCOC(=O)CCCCC(O)=O

> <INCHI>
InChI=1S/C8H14O5/c9-5-6-13-8(12)4-2-1-3-7(10)11/h9H,1-6H2,(H,10,11)

> <INCHIKEY>
YXCHMHANQUUDOV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
94109-19-0

> <REAXYS_REGISTRY_NUMBER>
1866477

> <CHEMIDPLUS>
94109-19-0

> <PUBMED_CITATION>
22770225

$$$$