LMPK12020097
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
    7.6018    8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6018    7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    7.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104    7.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803    7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803    8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104    9.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9052    7.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    9.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341    8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136    9.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   10.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7341   10.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544   10.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5795   10.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    6.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4924    8.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8954    7.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2261    7.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9974    7.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4869    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9559    7.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4869    8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9559    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    7.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9559    6.1667    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
 15 21  1  0  0  0  0
 21 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
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020097

> <COMMON_NAME>
Catechin 3'-O-gallate

> <SYSTEMATIC_NAME>
(2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 3'-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>
GNXIIYFUGQWDJG-LAUBAEHRSA-N

> <INCHI>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-17(28)21(31-18(12)7-11)9-1-2-13(24)19(5-9)32-22(30)10-3-15(26)20(29)16(27)4-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

> <SMILES>
C1(O)C=C2O[C@H](C3C=CC(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>
44257105

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 875634

> <CITATION>
-

$$$$