LMPK12113035
  LIPID_MAPS_STRUCTURE_DATABASE

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.3473   -6.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356   -7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1633   -7.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028   -7.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0147   -6.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -5.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8306   -7.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6701   -7.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6820   -6.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541   -5.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -8.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5215   -5.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3651   -6.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2207   -5.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324   -4.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3887   -4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5334   -4.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516   -8.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003   -3.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4979   -7.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4745   -9.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4861   -8.6122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5236   -8.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4487   -8.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   -4.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -7.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6036   -7.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1044   -4.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9643   -4.7843    0.0000 C   0  0  0  0  0  0  0  0  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
 25 26  1  0     0  0
  2 27  1  0     0  0
 27 28  1  0     0  0
 15 29  1  0     0  0
 29 30  1  0     0  0
M  END
> <LM_ID>
LMPK12113035

> <COMMON_NAME>
Eupatin 3-O-sulfate

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

> <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; 176615

> <CITATION>
-

$$$$