LMPK12090036
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.6674    7.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    6.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    7.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    7.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    6.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    6.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    7.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    7.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    6.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044    7.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    8.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 19  2  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090036

> <COMMON_NAME>
Sativol

> <SYSTEMATIC_NAME>
4,9-Dihydroxy-3-methoxycoumestan

> <FORMULA>
C16H10O6

> <MASS>
298.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
8,12-Dihydroxy-7-methoxycoumestan 

> <INCHI_KEY>
YLRNDYZYIUVEDH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3

> <SMILES>
C1(OC)C=CC2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1O

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0033722

> <CHEBI_ID>
174834

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
3084009

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$