LMPK12020096
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
   11.8606    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606    7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    7.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842    7.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3586    7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3586    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4842    9.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862    9.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2332    7.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2332    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1176    8.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0021    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0021   10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1176   10.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2332   10.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8767   10.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1176   11.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1118    7.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2372    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2372   10.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   10.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071   10.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    8.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   11.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   10.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    8.8851    0.0000 O   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  6  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020096

> <COMMON_NAME>
Catechin 7-O-gallate

> <SYSTEMATIC_NAME>
(2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 7-O-gallate

> <FORMULA>
C22H18O10

> <MASS>
442.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WKIHBIBUCQPPBY-GHTZIAJQSA-N

> <INCHI>
InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1

> <SMILES>
C1(OC(C2C=C(O)C(O)=C(O)C=2)=O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC2=C(O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
471393

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 137457

> <CITATION>
-

$$$$