LMPK12020124
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    7.5806    8.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    8.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    9.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1257    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    7.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    8.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1257    9.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7790    7.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    9.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876    8.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4458    9.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4458   10.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876   10.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295   10.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4290    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3031   10.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5876   11.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3031    8.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    8.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705    8.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3892    8.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3892    9.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   10.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6705    9.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   11.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2483   10.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2483    8.2544    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
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020124

> <COMMON_NAME>
Gallocatechin 3'-O-gallate

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

> <FORMULA>
C22H18O11

> <MASS>
458.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CCCILYAHJRZUQN-HRAATJIYSA-N

> <INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1

> <SMILES>
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(OC(C4C=C(O)C(O)=C(O)C=4)=O)C=3)[C@@H](O)CC2=C(O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257114

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4442

> <CITATION>
-

$$$$