12218867
  CDK     0602212312

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9098    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213   -0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    0.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 10  1  0  0  0  0 
  2 13  1  0  0  0  0 
  3 17  1  0  0  0  0 
  4 18  1  0  0  0  0 
  4 22  1  0  0  0  0 
  5 21  1  0  0  0  0 
  5 23  1  0  0  0  0 
  6 20  1  0  0  0  0 
  6 24  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  0  0  0  0 
  9 14  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  2  0  0  0  0 
 14 19  2  0  0  0  0 
 15 18  1  0  0  0  0 
 16 20  2  0  0  0  0 
 17 21  1  0  0  0  0 
 18 21  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:175208

> <NAME>
4-Hydroxy-2,3,9-trimethoxypterocarpan

> <STAR>
2

> <IUPAC_NAME>
2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-4-ol

> <FORMULA>
C18H18O6

> <MASS>
330.336

> <MONOISOTOPIC_MASS>
330.11034

> <CHARGE>
0

> <SMILES>
O1C2C(C3=C1C=C(OC)C=C3)COC=4C2=CC(OC)=C(OC)C4O

> <INCHI>
InChI=1S/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3

> <INCHIKEY>
APDOGYRSSCEXNB-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12070089

$$$$