LMPK12112039
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.2267    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2267    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    7.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    5.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    7.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376    7.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376    8.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    8.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8573    6.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    5.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.1047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    5.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    6.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0638    9.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9965    8.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  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  1  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112039

> <COMMON_NAME>
Kaempferide 3-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O9S

> <MASS>
380.02

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KKQNMUQBVWQILU-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
184692

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14777889

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$