LMPK12113027
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.6509    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    8.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    8.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    7.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694    8.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    9.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682    9.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573   10.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    8.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    7.7142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    8.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567    7.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    6.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    6.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1450    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
  1  2  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113027

> <COMMON_NAME>
Quercetagetin 3-methyl ether 7-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O11S

> <MASS>
412.01

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
QOBBVPZWFXTPBO-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O11S/c1-25-16-14(21)11-9(5-10(12(19)13(11)20)27-28(22,23)24)26-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)

> <SMILES>
C1(OS(O)(=O)=O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
193490

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259875

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$