LMPK12112314
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.3393    7.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5668    7.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5668    8.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3393    9.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    8.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    7.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    7.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    7.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    7.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    6.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    7.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    7.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    6.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0217    5.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    7.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419    5.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518    9.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    9.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5420    9.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2558    9.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5420    9.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5420    8.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    7.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    7.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    8.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    7.1759    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
  4 22  1  0  0  0  0
 21 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
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  2  0  0  0  0
M  END
> <LM_ID>
LMPK12112314

> <COMMON_NAME>
Quercetin 7,4'-disulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H10O12S3

> <MASS>
477.93

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UWLXYQWGCWNLEY-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O12S3/c16-8-3-6(1-2-10(8)27-29(20,21)22)15-14(19)13(18)12-9(17)4-7(5-11(12)25-15)26-30(23,24)28/h1-5,16-17,19H,(H,20,21,22)(H,23,24,28)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259330

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$