LMPK12110738
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
   11.9626   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9626   -7.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8718   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7809   -7.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7809   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8718   -5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -7.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5995   -7.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5995   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -5.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904   -8.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538   -5.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8718   -8.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095   -5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5675   -5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5256   -5.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5256   -4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5675   -3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095   -4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2634   -3.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4831   -5.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914   -9.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579  -10.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297   -9.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -7.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273   -8.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -9.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -8.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -7.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4297   -7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4833   -6.9488    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
  1 12  1  0  0  0  0
  3 13  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 14  9  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 26 32  1  0     0  0
 31 25  1  0     0  0
 25 27  1  0     0  0
 27 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  1     0  0
 28 22  1  6     0  0
 29 23  1  1     0  0
 30 24  1  6     0  0
 27  2  1  1     0  0
 21 33  1  0     0  0
M  END
> <LM_ID>
LMPK12110738

> <COMMON_NAME>
Isoscoparin

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H22O11

> <MASS>
462.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KOMUHHCFAXYRPO-DGHBBABESA-N

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

> <SMILES>
C1(O)=CC2OC(C3C=CC(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

> <KEGG_ID>
C05990

> <HMDB_ID>
-

> <CHEBI_ID>
18200

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
442611

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$