LMPK12020147
  LIPID_MAPS_STRUCTURE_DATABASE

 24 26  0     0  0            999 V2000
    7.1100    9.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    8.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    7.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408    8.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408    9.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    9.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564    7.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3718    8.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3718    9.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564    9.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874    7.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874    9.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0122    9.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371    9.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8371   10.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0122   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874   10.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6526   10.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    9.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0122   11.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3234   12.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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
  8 11  1  6  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
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 21  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020147

> <COMMON_NAME>
Epicatechin 5,7,3'-trimethyl ether

> <SYSTEMATIC_NAME>
(2R,3R)-3,4'-Dihydroxy-5,7,3'-trimethoxyflavan

> <FORMULA>
C18H20O6

> <MASS>
332.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IJCWCJRLHJAVFD-RDTXWAMCSA-N

> <INCHI>
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186007

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
6482487

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 2902703

> <CITATION>
-

$$$$