LMPK12112398
  LIPID_MAPS_STRUCTURE_DATABASE

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.3217    9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3217    8.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    8.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    8.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847   10.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106    8.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737    8.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737    9.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106   10.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106    7.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367   10.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163    9.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3960   10.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3960   11.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   11.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367   11.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2590   11.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1847    7.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4587   10.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956    9.5483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973   10.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939    8.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367    8.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6367    7.0572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6401    7.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332    7.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   12.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794   13.0648    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
 15 18  1  0  0  0  0
 19  3  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
  1 21  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
  8 25  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <LM_ID>
LMPK12112398

> <COMMON_NAME>
Isorhamnetin 3,7-di-O-sulfate

> <SYSTEMATIC_NAME>
3,4',5,7-Tetrahydroxy-3'-methoxyflavone 3,7-di-O-sulfate

> <FORMULA>
C16H12O13S2

> <MASS>
475.97

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ROYNQIRDSFCDQL-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10390219

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 13069

> <CITATION>
-

$$$$