12110863
  CDK     0829231231

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.9509    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  2 10  2  0  0  0  0 
  3 14  1  0  0  0  0 
  4 15  1  0  0  0  0 
  5 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  2  0  0  0  0 
 16 21  2  0  0  0  0 
 17 21  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:196288

> <NAME>
Nubigenol

> <STAR>
2

> <IUPAC_NAME>
2-hydroxy-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <FORMULA>
C15H14O6

> <MASS>
290.271

> <MONOISOTOPIC_MASS>
290.07904

> <CHARGE>
0

> <SMILES>
OC(CC1=CC=C(O)C=C1)C(=O)C2=C(O)C=C(O)C=C2O

> <INCHI>
InChI=1S/C15H14O6/c16-9-3-1-8(2-4-9)5-13(20)15(21)14-11(18)6-10(17)7-12(14)19/h1-4,6-7,13,16-20H,5H2

> <INCHIKEY>
NPOVZMYHKXTUAS-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12120579

$$$$