LMPK12112280
  LIPID_MAPS_STRUCTURE_DATABASE

 37 40  0     0  0            999 V2000
   13.1151   10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033   11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033   12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1151   12.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0268   12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0268   11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2916   10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798   11.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679   10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4679    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798    9.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2916    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563   11.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444   10.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563    9.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798    8.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559    9.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5563    8.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7822   12.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8921   10.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6541   10.6256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4968   10.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6501    9.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6584   11.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9317    8.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2653    6.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249    5.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4514    7.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1896    5.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236    8.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1615    7.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5572    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6193    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490    6.0047    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
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
  6 22  1  0  0  0  0
 31 37  1  0     0  0
 36 30  1  0     0  0
 30 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  1     0  0
 32 19  1  1     0  0
 33 27  1  6     0  0
 34 28  1  1     0  0
 35 29  1  6     0  0
M  END
> <LM_ID>
LMPK12112280

> <COMMON_NAME>
Quercetin 3-glucoside-3'-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H20O15S

> <MASS>
544.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YXZPJASIVFGNHX-QSOFNFLRSA-N

> <INCHI>
InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)/t13-,15-,17+,18-,21+/m1/s1

> <SMILES>
C1C(OS(=O)(=O)O)=C(O)C=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)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5323558

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$