LMPK12112308
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.3000    7.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    6.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    6.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    7.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    6.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835    6.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835    7.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    7.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5376    5.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0291    7.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    7.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496    7.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5496    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0291    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3095    9.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163    6.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861    6.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    6.0533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    5.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893   10.7440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893   11.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538   10.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   10.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    9.6959    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
 15 19  1  0  0  0  0
  8 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
  1 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112308

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

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H10O13S2

> <MASS>
461.96

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CVENNDDRCHLONB-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)6-1-2-8(17)10(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(OS(=O)(=O)O)C(O)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

> <KEGG_ID>
C01155

> <HMDB_ID>
-

> <CHEBI_ID>
17875

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5280402

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$