44257475
  CDK     0910211423

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.7061   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318   -1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175   -0.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    0.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2  9  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 14  1  0  0  0  0 
  4 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
  5 19  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
  8 13  1  0  0  0  0 
 10 12  1  0  0  0  0 
 10 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  2  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 20  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END
> <ID>
CHEBI:178309

> <NAME>
Desmocarpin

> <STAR>
2

> <IUPAC_NAME>
3-methoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-1,9-diol

> <FORMULA>
C16H14O5

> <MASS>
286.283

> <MONOISOTOPIC_MASS>
286.08412

> <CHARGE>
0

> <SMILES>
O1C2C(C3=C1C=C(O)C=C3)COC=4C2=C(O)C=C(OC)C4

> <INCHI>
InChI=1S/C16H14O5/c1-19-9-5-12(18)15-14(6-9)20-7-11-10-3-2-8(17)4-13(10)21-16(11)15/h2-6,11,16-18H,7H2,1H3

> <INCHIKEY>
WEVPCLOHVKGGEZ-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12070105

$$$$