LMPK12112627
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0  0  0  0  0  0  0  0999 V2000
   10.9988    8.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988    9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7511    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7511    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943    8.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    8.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    8.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    7.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    6.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943    7.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    8.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    7.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    6.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    8.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    6.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375    5.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5034    9.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5538    7.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    7.7716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8252    7.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    7.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1853    8.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    5.9773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8150    5.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5983    5.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2466    5.2475    0.0000 O   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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 22  6  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112627

> <COMMON_NAME>
Quercetin 7-methyl ether 3,3'-disulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O13S2

> <MASS>
475.97

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Rhamnetin 3,3'-disulfate

> <INCHI_KEY>
JEBHZRIZTUAWRU-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O13S2/c1-26-8-5-10(18)13-12(6-8)27-15(16(14(13)19)29-31(23,24)25)7-2-3-9(17)11(4-7)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)

> <SMILES>
C1C(OS(=O)(=O)O)=C(O)C=CC=1C1=C(OS(O)(=O)=O)C(=O)C2C(O)=CC(OC)=CC=2O1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259605

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$