LMPK12020107
  LIPID_MAPS_STRUCTURE_DATABASE

 31 34  0     0  0            999 V2000
    7.5876   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876    9.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    9.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    9.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330   11.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    9.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687    9.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235   11.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   11.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8238   11.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337   11.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337   12.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787   12.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8238   12.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787   13.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8238    9.4615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3886   12.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8238    8.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687    7.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6141    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6141    8.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787    8.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6141    9.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330    8.4798    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  1  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 23 29  1  0  0  0  0
 28 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <LM_ID>
LMPK12020107

> <COMMON_NAME>
Catechin 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)

> <SYSTEMATIC_NAME>
(2R,3S)-3,5,7,3',4'-Pentahydroxyflavan 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate)

> <FORMULA>
C22H22O9

> <MASS>
430.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HJZDCSVJQHSHLC-SFHMGJLPSA-N

> <INCHI>
InChI=1S/C22H22O9/c23-12-8-15(25)13-10-18(31-21(28)22(29)6-2-1-3-19(22)27)20(30-17(13)9-12)11-4-5-14(24)16(26)7-11/h2,4-9,18-20,23-27,29H,1,3,10H2/t18-,19?,20+,22?/m0/s1

> <SMILES>
C1(O)C=C2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](OC(C3(O)C(O)CCC=C3)=O)CC2=C(O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257109

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 2878180

> <CITATION>
-

$$$$