LMPK12090036
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0  0  0  0  0  0  0  0999 V2000
    9.0130   -5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -6.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220   -7.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6309   -6.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6309   -5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220   -5.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -7.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2489   -6.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2489   -5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4399   -5.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0576   -7.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0576   -8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9226   -8.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875   -8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875   -7.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9226   -6.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484   -8.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5965   -8.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0578   -5.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220   -4.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040   -5.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -5.9852    0.0000 C   0  0  0  0  0  0  0  0  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
 21 22  1  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; 3879

> <CITATION>
-

$$$$