LMPK12120496
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.0269    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    5.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    6.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    5.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    6.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0570    5.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    6.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    7.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0570    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    7.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    5.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    7.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    8.4871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9962    8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    9.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   10.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    9.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    8.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914    8.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421    7.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2421    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    8.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7862    8.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   10.0703    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 11  2  0  0  0  0
 11 12  1  0  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 10  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19  6  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 19  1  0  0  0  0
 27 29  2  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <LM_ID>
LMPK12120496

> <COMMON_NAME>
Calomelanol C

> <SYSTEMATIC_NAME>


> <FORMULA>
C24H20O6

> <MASS>
404.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Chalcones and dihydrochalcones [PK1212]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
LEHQNGMIHPACJG-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C24H20O6/c25-16-9-7-15(8-10-16)17-12-21(29)30-24-22(17)19(27)13-20(28)23(24)18(26)11-6-14-4-2-1-3-5-14/h1-5,7-10,13,17,25,27-28H,6,11-12H2

> <SMILES>
C1(O)C2C(CC(=O)OC=2C(C(=O)CCC2C=CC=CC=2)=C(O)C=1)C1C=CC(O)=CC=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185821

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
11003984

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$