LMPK12112657
  LIPID_MAPS_STRUCTURE_DATABASE

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.2047    9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    9.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114   10.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   11.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0977   10.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0977    9.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    9.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6319    9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6319    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    9.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    6.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    9.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    7.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    6.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9910   11.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047   12.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8827   10.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    6.9049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    6.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    6.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3114   13.0291    0.0000 C   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
 18 24  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
 25 19  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112657

> <COMMON_NAME>
Quercetin 7,3',4'-trimethyl ether 3-sulfate

> <SYSTEMATIC_NAME>
3',4',7-trimethoxy-3,5-hydroxyflavone 3-sulfate

> <FORMULA>
C18H16O10S

> <MASS>
424.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-3-(sulfooxy)-4H-1-Benzopyran-4-one

> <INCHI_KEY>
RRGDPLTYDHRBNH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H16O10S/c1-24-10-7-11(19)15-14(8-10)27-17(18(16(15)20)28-29(21,22)23)9-4-5-12(25-2)13(6-9)26-3/h4-8,19H,1-3H3,(H,21,22,23)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186799

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259630

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 2607166

> <CITATION>
-

$$$$