LMPK12020131
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
    7.5878   10.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    9.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786   10.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331   11.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    9.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695    9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695   10.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   11.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   11.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6797   10.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5348   11.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5348   12.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6797   12.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   12.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6797   13.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245    9.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   12.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245    8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9695    7.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    8.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796    7.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796    6.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6143    8.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4044    6.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3897   10.9307    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
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  6  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 23  1  0  0  0  0
 21 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
 27 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020131

> <COMMON_NAME>
Epigallocatechin 3-O-(4-hydroxybenzoate)

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

> <FORMULA>
C22H18O9

> <MASS>
426.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KRGDXHCBNLBSJP-TZIWHRDSSA-N

> <INCHI>
InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)22(29)31-19-9-14-15(25)7-13(24)8-18(14)30-21(19)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
191609

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257118

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 335170

> <CITATION>
7765630

$$$$