LMPK12112309
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.6165    8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    7.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    9.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    7.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1536    7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1536    8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    9.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    6.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0375    9.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387    8.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8400    9.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8400   10.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   10.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0375   10.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1408    7.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390    7.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226    7.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226    8.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226    6.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7308   10.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8289   10.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127   10.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127   11.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127   10.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   12.0244    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
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 15 25  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112309

> <COMMON_NAME>
Quercetin 3,4'-di-O-sulfate

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

> <FORMULA>
C15H10O13S2

> <MASS>
461.96

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MUUFJLJGMRBUTO-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)

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

> <KEGG_ID>
C01156

> <HMDB_ID>
-

> <CHEBI_ID>
18030

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5280403

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4228

> <CITATION>
-

$$$$