21591148
  CDK     0602212312

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.6743   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797   -0.3319    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
    8.1315    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0021   -2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 16  1  0  0  0  0 
  4 13  2  0  0  0  0 
  5 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
  7 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 12  2  0  0  0  0 
  8 14  1  0  0  0  0 
  8 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 13  1  0  0  0  0 
  9 20  2  0  0  0  0 
 10 17  2  0  0  0  0 
 10 21  1  0  0  0  0 
 11 18  1  0  0  0  0 
 14 24  1  0  0  0  0 
 15 17  1  0  0  0  0 
 15 19  1  0  0  0  0 
 15 22  2  0  0  0  0 
 16 18  2  0  0  0  0 
 19 25  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 23  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
M  END
> <ID>
CHEBI:175387

> <NAME>
Isoangustone A

> <STAR>
2

> <IUPAC_NAME>
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

> <FORMULA>
C25H26O6

> <MASS>
422.477

> <MONOISOTOPIC_MASS>
422.17294

> <CHARGE>
0

> <SMILES>
O1C2=C(C(O)=C(CC=C(C)C)C(O)=C2)C(=O)C(C3=CC(CC=C(C)C)=C(O)C(O)=C3)=C1

> <INCHI>
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3

> <INCHIKEY>
QNLGNISMYMFVHP-UHFFFAOYSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050243

$$$$