LMPK12120596
  LIPID_MAPS_STRUCTURE_DATABASE

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5980    8.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980    7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    8.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996    9.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1995    7.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0648    7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    7.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956    7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6610    7.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    7.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6610    9.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7956    8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1995    6.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    7.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    9.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   10.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664   10.2299    0.0000 C   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  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  2  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12120596

> <COMMON_NAME>
Ceratiolin

> <SYSTEMATIC_NAME>
3,5,6-Trihydroxy-4,6-dimethyl-2-(1-oxo-3-phenylpropyl)-2,4-cyclohexadien-1-one

> <FORMULA>
C17H18O5

> <MASS>
302.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Chalcones and dihydrochalcones [PK1212]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RYOPKCVNBIKOJU-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
186323

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14430409

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 13411

> <CITATION>
-

$$$$