LMPK12113267
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.7080    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080    7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4820    7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4820    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    9.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561    7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    9.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1427    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9509    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9509   10.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469   10.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1427   10.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0140   11.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6798   10.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1806    7.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2853    7.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659    7.2580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659    8.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2659    6.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   10.2973    0.0000 O   0  0  0  0  0  0  0  0  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
 19  1  1  0  0  0  0
 16 20  1  0  0  0  0
 21 15  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
  8 22  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113267

> <COMMON_NAME>
Gossypetin 3-O-sulfate

> <SYSTEMATIC_NAME>
3,5,7,8,3',4'-Hexahydroxyflavone 3-O-sulfate

> <FORMULA>
C15H10O11S

> <MASS>
397.99

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DKWTYAUCZMJXTJ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O11S/c16-6-2-1-5(3-7(6)17)13-15(26-27(22,23)24)12(21)10-8(18)4-9(19)11(20)14(10)25-13/h1-4,16-20H,(H,22,23,24)

> <SMILES>
C1(O)=C(O)C2OC(C3C=C(O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44260032

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 145754

> <CITATION>
-

$$$$