LMPK12020120
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.2584    9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    9.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    8.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    9.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    9.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626   10.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    8.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    9.0016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0754    9.8148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3710   10.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   10.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    8.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   10.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271   10.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271   10.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   11.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   10.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    7.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8387   11.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   12.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8387    9.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    7.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128    7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    7.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    6.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428    6.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428    7.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    7.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    6.1323    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
 12 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
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020120

> <COMMON_NAME>
Gallocatechin 3-O-gallate

> <SYSTEMATIC_NAME>


> <FORMULA>
C22H18O11

> <MASS>
458.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WMBWREPUVVBILR-GHTZIAJQSA-N

> <INCHI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0041598

> <CHEBI_ID>
156284

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5276890

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$