LMPK12020121
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    7.5858   11.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   10.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933   11.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   12.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470   10.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007   10.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0007   11.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1470   12.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109   10.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7610   12.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6245   11.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4881   12.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4881   13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6245   13.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7610   13.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395    9.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508   13.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6245   14.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3508   11.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8109    9.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0462    9.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188    9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6188    7.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5478    7.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4770    7.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4770    9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5478    9.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5478    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056    7.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4056    9.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2683    9.0803    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
  3 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020121

> <COMMON_NAME>
Epigallocatechin 3-O-(3-O-methylgallate)

> <SYSTEMATIC_NAME>
(2R)-2alpha-(3,4-Dihydroxyphenyl)-3alpha-(3,4-dihydroxy-5-methoxybenzoyloxy)chroman-5,7-diol

> <FORMULA>
C23H20O11

> <MASS>
472.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
WVRDOLPMKOCJRJ-DENIHFKCSA-N

> <INCHI>
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0038363

> <CHEBI_ID>
169839

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
9804842

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 261999

> <CITATION>
-

$$$$