LMPK12020090
  LIPID_MAPS_STRUCTURE_DATABASE

 32 35  0     0  0            999 V2000
    7.6031   12.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6031   11.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742   10.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3452   11.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3452   12.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742   12.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161   10.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872   11.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872   12.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2161   12.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   12.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135   10.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627   12.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7437   12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   12.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6247   13.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7437   14.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627   13.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5922   13.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    9.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9135    9.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2487    8.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6967    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6967    7.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5482    7.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    7.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5482    9.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2509    9.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2509    7.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5482    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7437   15.1626    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  6  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
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020090

> <COMMON_NAME>
(-)-Epicatechin 3-O-gallate

> <SYSTEMATIC_NAME>
(2R)-3,4-Dihydro-2alpha-(3,4-dihydroxyphenyl)-2H-1-benzopyran-3alpha,5,7-triol 3-(3,4,5-trihydroxybenzoate)

> <FORMULA>
C22H18O10

> <MASS>
442.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3-O-Galloylepicatechin; ECG

> <INCHI_KEY>
LSHVYAFMTMFKBA-TZIWHRDSSA-N

> <INCHI>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0037944

> <CHEBI_ID>
70255

> <ABBREVIATION>
-

> <CAYMAN_ID>
11808

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
107905

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4442

> <CITATION>
-

$$$$