LMPK12112890
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    7.5686    8.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    7.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2416    8.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    9.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    7.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    8.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    9.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    6.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7507    9.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031    8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    9.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557   10.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   10.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7507   10.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8889    6.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3079   10.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8623    7.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1380    5.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4394    3.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1778    5.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313    2.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263    6.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5129    6.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1514    5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8020    4.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8154    4.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    3.5681    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
  1 18  1  0  0  0  0
 19  8  1  0  0  0  0
 15 20  1  0  0  0  0
  3 21  1  0  0  0  0
 16 22  1  0  0  0  0
  2 23  1  0  0  0  0
 28 34  1  0     0  0
 33 27  1  0     0  0
 27 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  0     0  0
 33 34  1  1     0  0
 29 19  1  1     0  0
 30 24  1  6     0  0
 31 25  1  1     0  0
 32 26  1  6     0  0
M  END
> <LM_ID>
LMPK12112890

> <COMMON_NAME>
Tagetiin

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H20O13

> <MASS>
480.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavones and Flavonols [PK1211]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
YUANNBKEZDNSIV-CZTZGLBASA-N

> <INCHI>
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17+,18-,21+/m1/s1

> <SMILES>
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
192895

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11968966

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$