LMPK12111638
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0     0  0            999 V2000
   12.2495   13.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   11.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885   12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0885   13.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690   13.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   11.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106   12.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910   11.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910   10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106   10.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3301   10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521   11.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521   10.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   10.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4106    9.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   12.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716    9.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1103   10.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   13.0160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5716   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3994   13.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216   13.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9182    9.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0784    7.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4331    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665    8.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1916    9.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1745    7.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3518    7.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480    7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6252    6.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 18  1  0  0  0  0
 11 17  2  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 29 35  1  0     0  0
 34 28  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  1     0  0
 30 20  1  1     0  0
 31 25  1  6     0  0
 32 26  1  1     0  0
 33 27  1  6     0  0
M  END
> <LM_ID>
LMPK12111638

> <COMMON_NAME>


> <SYSTEMATIC_NAME>
3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate

> <FORMULA>
C21H20O13S

> <MASS>
512.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IFHBLQSSJDMWJS-OFEDHLHNSA-N

> <INCHI>
InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31)/t11-,13-,15+,16-,21+/m1/s1

> <SMILES>
C1C=CC=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=C(S(O)(=O)=O)C=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10530351

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$