44257510
  CDK     0910211425

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.2784   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 16  1  0  0  0  0 
  3 20  1  0  0  0  0 
  4 19  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  2  0  0  0  0 
 14 16  2  0  0  0  0 
 15 16  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:180149

> <NAME>
Neovestitol

> <STAR>
2

> <IUPAC_NAME>
4-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol

> <FORMULA>
C16H16O4

> <MASS>
272.300

> <MONOISOTOPIC_MASS>
272.10486

> <CHARGE>
0

> <SMILES>
O1CC(CC2=C1C=C(OC)C=C2)C3=C(O)C=C(O)C=C3

> <INCHI>
InChI=1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3

> <INCHIKEY>
IAYVKGXLPAEGDI-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12080029

$$$$