42607888
  CDK     0409211651

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.4202   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    0.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2  9  2  0  0  0  0 
  3 16  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4 12  1  0  0  0  0 
  5 21  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 14  2  0  0  0  0 
 10 15  1  0  0  0  0 
 11 13  2  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 
 15 19  2  0  0  0  0 
 16 17  2  0  0  0  0 
 18 20  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END
> <ID>
CHEBI:169416

> <NAME>
Pinocembrin 7-O-benzoate

> <STAR>
2

> <IUPAC_NAME>
(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl) benzoate

> <FORMULA>
C22H16O5

> <MASS>
360.365

> <MONOISOTOPIC_MASS>
360.09977

> <CHARGE>
0

> <SMILES>
O1C(CC(=O)C=2C1=CC(OC(=O)C3=CC=CC=C3)=CC2O)C4=CC=CC=C4

> <INCHI>
InChI=1S/C22H16O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-12,19,23H,13H2

> <INCHIKEY>
FQYXLHNQZRKBPK-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12140221

$$$$