LMPK12113035
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.7718    8.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    6.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1376    7.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    8.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8205    6.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    7.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399    8.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    6.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155    8.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    8.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6173    8.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6270    9.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    9.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253    9.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4353    6.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9405   10.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    6.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1863    6.0416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3922    6.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    6.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    7.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    6.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    9.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9739   10.0335    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
 29 30  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
 18  3  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
  8 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <LM_ID>
LMPK12113035

> <COMMON_NAME>
Eupatin 3-O-sulfate

> <SYSTEMATIC_NAME>


> <FORMULA>
C18H16O11S

> <MASS>
440.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NSLLNIWBDJKTNH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)

> <SMILES>
C1(OC)=CC2OC(C3C=C(O)C(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14630675

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$