LMPK12020118
  LIPID_MAPS_STRUCTURE_DATABASE

 34 37  0     0  0            999 V2000
    7.5885   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    9.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    9.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347   11.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272    9.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9734    9.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9734   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   11.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   11.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294   11.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5415   11.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5415   12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   12.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294   12.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854   13.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    9.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3975   12.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8294    8.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9734    7.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    8.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6854    7.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3975   10.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972    7.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3331    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    7.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3331    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414    8.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1248    6.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1248    8.4755    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
  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
 16 18  1  0  0  0  0
  8 19  1  6  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 24 32  2  0  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020118

> <COMMON_NAME>
Epigallocatechin 3-O-caffeate

> <SYSTEMATIC_NAME>
(2R,3R)-3,5,7,3',4',5'-Hexahydroxyflavan 3-O-caffeate

> <FORMULA>
C24H20O10

> <MASS>
468.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BNLVODKLELGOBT-WEDYXYFPSA-N

> <INCHI>
InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14284598

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 261999

> <CITATION>
-

$$$$