LMPK13070031
  LIPID_MAPS_STRUCTURE_DATABASE

 31 32  0     0  0            999 V2000
   -7.9378   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8122   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1756   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6782   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5443   -4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5442   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782   -3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4103   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2763   -4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2763   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4103   -3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6782   -6.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1423   -3.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1423   -5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4103   -6.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23  2  1  0     0  0
 21 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
 20 28  2  0     0  0
 26 29  1  0     0  0
 25 30  1  0     0  0
 24 31  1  0     0  0
M  END
> <LM_ID>
LMPK13070031

> <COMMON_NAME>
Cuminone I

> <SYSTEMATIC_NAME>


> <FORMULA>
C28H40O3

> <MASS>
424.30

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

> <SUB_CLASS>
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZOXIBXOMKIOCBD-NQLNTKRDSA-N

> <INCHI>
InChI=1S/C28H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-25(29)22(2)28(31)27(24)26(30)20-23/h7-8,10-11,20-21,29,31H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-

> <SMILES>
C(CCCCCC/C=C\C/C=C\CCCCC)C1CC2=CC(O)=C(C)C(O)=C2C(=O)C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171119980

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
260142

> <CITATION>
34147547

$$$$