LMPK12020094
  LIPID_MAPS_STRUCTURE_DATABASE

 33 36  0     0  0            999 V2000
    7.5879   12.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   10.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995   12.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   12.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552   10.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   12.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1552   12.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   12.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229   10.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   12.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   12.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043   12.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5043   13.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   14.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   13.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4548   13.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438    9.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    9.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697    8.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923    8.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2656    7.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2656    8.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289    9.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1021    9.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4289    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   15.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6417    7.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4975    7.5089    0.0000 C   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
 25 30  1  0  0  0  0
 17 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020094

> <COMMON_NAME>
Epicatechin 3-O-(4-O-methylgallate)

> <SYSTEMATIC_NAME>
(2R,3R)-3,5,7,3',4'-Pentahydroxyflavan 3-O-(4-O-methylgallate)

> <FORMULA>
C23H20O10

> <MASS>
456.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BXDRTHBTGNNTEW-NHCUHLMSSA-N

> <INCHI>
InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0039328

> <CHEBI_ID>
176148

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
467297

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 4442

> <CITATION>
-

$$$$