LMPK12020070
  LIPID_MAPS_STRUCTURE_DATABASE

 25 28  0     0  0            999 V2000
    8.0168    8.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    7.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    8.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    7.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    8.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    9.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237    9.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015    8.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0796    9.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0796   10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015   10.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237   10.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557    9.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9573   10.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    6.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237    7.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2015   11.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8779   10.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   10.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1557   10.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   10.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  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 11  1  0  0  0  0
  1 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  1  0  0  0
 15 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <LM_ID>
LMPK12020070

> <COMMON_NAME>
Phyllocoumarin

> <SYSTEMATIC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-pyrano(2,3-f)chromen-8-one

> <FORMULA>
C18H14O7

> <MASS>
342.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JXVQELAURPRTFD-WMLDXEAASA-N

> <INCHI>
InChI=1S/C18H14O7/c19-11-3-1-8(5-13(11)21)17-14(22)6-10-12(20)7-15-9(18(10)25-17)2-4-16(23)24-15/h1-5,7,14,17,19-22H,6H2/t14-,17+/m0/s1

> <SMILES>
C12OC(=O)C=CC=1C1O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=1C(O)=C2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
167944

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257095

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 50184

> <CITATION>
-

$$$$