LMPK12112885
  LIPID_MAPS_STRUCTURE_DATABASE

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.5719    9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504    8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504    9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111   10.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    8.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897   10.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897    7.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   10.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6236    9.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789   10.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789   11.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6236   11.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   11.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    6.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    7.2932    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    7.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682    8.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    7.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111    7.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   10.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181   11.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3959   11.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  4  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21  8  1  0  0  0  0
 23  3  1  0  0  0  0
  2 24  1  0  0  0  0
 15 27  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112885

> <COMMON_NAME>
6-Hydroxykaempferol 7,4'-dimethyl ether 3-sulfate

> <SYSTEMATIC_NAME>
3,5,6-Trihydroxy-7,4'-dimethoxyflavone 3-sulfate

> <FORMULA>
C17H14O10S

> <MASS>
410.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NQHBTXFVHIYSTF-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H14O10S/c1-24-9-5-3-8(4-6-9)16-17(27-28(21,22)23)15(20)12-10(26-16)7-11(25-2)13(18)14(12)19/h3-7,18-19H,1-2H3,(H,21,22,23)

> <SMILES>
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(O)=C1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185696

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44259775

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1550837

> <CITATION>
-

$$$$