LMPK12020143
  LIPID_MAPS_STRUCTURE_DATABASE

 23 25  0     0  0            999 V2000
    7.1273    8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    7.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    9.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    7.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576    7.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576    8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248    9.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2902    7.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2902    9.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    9.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744   10.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324   10.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2902   10.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324   11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    9.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   10.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8071   10.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117   10.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 22 23  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
  3 11  1  0  0  0  0
  8 12  1  1  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
 17 19  1  0  0  0  0
  1 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020143

> <COMMON_NAME>
Catechin 7,4'-dimethyl ether

> <SYSTEMATIC_NAME>
(2R,3S)-3,5,3'-Trihydroxy-7,4'-dimethoxyflavan

> <FORMULA>
C17H18O6

> <MASS>
318.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
MWTVZZZJXLZCEN-WMLDXEAASA-N

> <INCHI>
InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3/t14-,17+/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
143047

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21633047

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 119260

> <CITATION>
-

$$$$