LMPK12112304
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.2810    7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    6.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    6.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    7.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    7.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    7.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    5.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495    7.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893    7.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893    8.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495    9.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    8.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    6.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    6.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    6.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6672    5.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495    9.8964    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
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20  1  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
  8 22  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112304

> <COMMON_NAME>
Quercetin 3-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H10O10S

> <MASS>
382.00

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DNAYVNOVGHZZLH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)

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

> <KEGG_ID>
C00616

> <HMDB_ID>
-

> <CHEBI_ID>
17730

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5280362

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$