LMPK12112277
  LIPID_MAPS_STRUCTURE_DATABASE

 38 41  0     0  0            999 V2000
    7.5939   11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939   10.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    9.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707   10.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708   11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323   11.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4095    9.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3478   10.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3481   11.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   11.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096    8.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   11.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   11.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1993   11.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2427   13.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   13.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3444    9.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0692   13.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5323    8.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2429   14.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2315   16.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2315   15.6397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   15.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4649   15.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    8.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3125    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6672    5.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6006    8.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167    5.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257    8.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3296    8.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4086    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5859    6.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8593    6.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9214    6.9691    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  8  1  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 22 24  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 18  1  1     0  0
 33 27  1  6     0  0
 34 28  1  1     0  0
 35 29  1  6     0  0
 37 38  2  0     0  0
M  END
> <LM_ID>
LMPK12112277

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

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H18O16S

> <MASS>
558.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BHFKPZSIVFOJEX-ZUGPOPFOSA-N

> <INCHI>
InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15-,16+,19-,21+/m0/s1

> <SMILES>
C1(O)=CC2OC(C3C=C(OS(=O)(=O)O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259321

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$