LMPK12112596
  LIPID_MAPS_STRUCTURE_DATABASE

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.1329    9.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    8.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9713    8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096    8.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8096    9.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9713   10.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    8.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    8.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    9.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   10.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    7.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   10.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793    9.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0336   10.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0336   11.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   11.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   11.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    8.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9713    7.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    7.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568    7.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2929    7.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    6.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   10.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   11.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8722   11.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   11.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  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
  8 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 20  1  0  0  0  0
  1 24  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112596

> <COMMON_NAME>
Kaempferol 7,4'-dimethyl ether 3-O-sulfate

> <SYSTEMATIC_NAME>
3,5-Dihydroxy-7,4'-dimethoxyflavone 3-O-sulfate

> <FORMULA>
C17H14O9S

> <MASS>
394.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WXRZYIAUGRZZHE-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
169021

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259575

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 189786

> <CITATION>
-

$$$$