LMPK13070022
  LIPID_MAPS_STRUCTURE_DATABASE

 31 31  0     0  0            999 V2000
   -9.9945   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1147   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2347   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -4.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7049   -4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8417   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5666   -4.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4282   -4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4282   -5.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5666   -6.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7050   -5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8432   -6.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2898   -4.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5666   -3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2898   -6.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8900   -7.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8949   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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
 19 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 25 26  2  0     0  0
 22 27  1  0     0  0
 21 28  1  0     0  0
 23 29  1  0     0  0
 24 30  1  0     0  0
 24 31  1  1     0  0
 18  1  1  0  0  0  0
M  END
> <LM_ID>
LMPK13070022

> <COMMON_NAME>
(-)-Cuminone B

> <SYSTEMATIC_NAME>


> <FORMULA>
C26H40O5

> <MASS>
432.29

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Aromatic polyketides [PK13]

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

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZNDXWRKVZILILL-FOYADWNGSA-N

> <INCHI>
InChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m0/s1

> <SMILES>
C(C(=O)C1C(=O)[C@](O)(C)C(O)=C(C)C=1O)CCCCCC/C=C\C/C=C\CCCCC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171118665

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
260142

> <CITATION>
34147547

$$$$