LMPK12110285
  LIPID_MAPS_STRUCTURE_DATABASE

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.4630    9.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    9.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   10.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217    9.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    8.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866    9.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1670    8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1670    7.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866    7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    7.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476    9.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    8.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3589    7.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476    7.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476    6.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866    6.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0120    9.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9316    8.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8512    9.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8512   10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9316   11.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0120   10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6429   11.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5215    5.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    5.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441    7.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    6.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5425    7.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8163    5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    7.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445    7.6282    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  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 11  1  0  0  0  0
 11  6  2  0  0  0  0
  8 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  9  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 29 35  1  0     0  0
 34 28  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  1     0  0
 31 25  1  6     0  0
 32 26  1  1     0  0
 33 27  1  6     0  0
 30 14  1  1     0  0
 13  1  1  0  0  0  0
M  END
> <LM_ID>
LMPK12110285

> <COMMON_NAME>
Isovitexin 7-O-sulfate

> <SYSTEMATIC_NAME>
5,7,4'-Trihydroxyflavone 6-C-glucoside 7-O-sulfate

> <FORMULA>
C21H20O13S

> <MASS>
512.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
UAKAGPYTKCXGGC-VJXVFPJBSA-N

> <INCHI>
InChI=1S/C21H20O13S/c22-7-14-17(25)19(27)20(28)21(33-14)16-13(34-35(29,30)31)6-12-15(18(16)26)10(24)5-11(32-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-28H,7H2,(H,29,30,31)/t14-,17-,19+,20-,21+/m1/s1

> <SMILES>
O(C1C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=2C=1)S(=O)(O)=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178335973

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 446125

> <CITATION>
-

$$$$