LMPK12111354
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    8.7027    8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027    7.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    7.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012    7.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012    8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4004    7.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2997    7.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2997    8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4004    9.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1990    9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0983    8.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9975    9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9975   10.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0983   11.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1990   10.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4004    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9368   11.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    9.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019   10.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7419   10.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   12.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8108   13.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816   12.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3113   10.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6596   11.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3705   11.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   12.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777   12.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9130   12.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0798   11.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0152   10.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 20  1  1  0  0  0  0
  6 21  1  0  0  0  0
 19 22  1  0  0  0  0
 27 33  1  0     0  0
 32 26  1  0     0  0
 26 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  1     0  0
 28 21  1  1     0  0
 29 23  1  6     0  0
 30 24  1  1     0  0
 31 25  1  6     0  0
M  END
> <LM_ID>
LMPK12111354

> <COMMON_NAME>
Isoscutellarein 4'-methyl ether 8-glucoside

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H22O11

> <MASS>
462.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Takakin 8-O-beta-D-glucoside

> <INCHI_KEY>
ICSFPIDSHAZCAQ-LNBCOLIQSA-N

> <INCHI>
InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)20(21(16)31-14)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-24,26-29H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1

> <SMILES>
C1(O)C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
178336099

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$