LMPK12112310
  LIPID_MAPS_STRUCTURE_DATABASE

 34 36  0  0  0  0  0  0  0  0999 V2000
    9.7358    8.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7358    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    8.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    9.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4061    7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2963    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2963    8.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4061    9.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4061    6.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0933    8.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0003    9.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0003   10.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0933   10.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1860   10.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    6.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2899    7.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4020    7.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3791    7.2502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3791    8.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3791    6.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    9.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8970   10.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    9.4284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218   10.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    8.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0290    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1410    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1181    9.0983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1181    9.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1181    8.2283    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
  8 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 24  1  0  0  0  0
 15 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 30 14  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112310

> <COMMON_NAME>
Quercetin 3,7,3'-tri-O-sulfate

> <SYSTEMATIC_NAME>
3,5,7,3',4'-Pentahydroxyflavone 3,7,3'-tri-O-sulfate

> <FORMULA>
C15H10O16S3

> <MASS>
541.91

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WWSKELVNYRIPTL-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)

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

> <KEGG_ID>
C03897

> <HMDB_ID>
-

> <CHEBI_ID>
16557

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5280631

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4224

> <CITATION>
-

$$$$