LMPK12020095
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
   10.1157   10.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    9.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9896    8.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635    9.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8635   10.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9896   10.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377    8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117    9.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6117   10.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7375   10.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417   10.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4856    8.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4856   10.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3696   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   10.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2536   11.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3696   12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4856   11.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1275   12.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9896    7.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3696   13.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    7.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417    7.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    9.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    7.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243    7.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4243   10.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    9.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326    7.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157    6.3606    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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  2  0  0  0  0
M  END
> <LM_ID>
LMPK12020095

> <COMMON_NAME>
Catechin 5-O-gallate

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

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

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
15689618

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 138033

> <CITATION>
-

$$$$