LMPK12112309
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.2836    7.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    6.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    6.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426    7.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    6.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    7.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    7.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    5.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744    7.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180    7.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180    8.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744    9.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9309    8.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0161    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7471    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    6.0356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    6.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086    5.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    9.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838    9.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454    9.0107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454    9.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454    8.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6744    9.9201    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>


> <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

> <CITATION>
-

$$$$