LMPK02000055
  LIPID_MAPS_STRUCTURE_DATABASE

 24 25  0     0  0            999 V2000
   10.0839    8.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839    7.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    7.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    9.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    9.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    7.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839    9.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839    6.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4620    8.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3183    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1747    8.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    8.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    7.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8808    6.9729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    6.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311    7.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311    6.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    8.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930    7.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    6.8336    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    6.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  1  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  1  9  1  1     0  0
  2 10  1  1     0  0
  4 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  7 15  1  1     0  0
  7 16  1  0     0  0
  3 17  1  1     0  0
  3 18  1  6     0  0
 14 19  1  0     0  0
 19 20  3  0     0  0
 16 21  1  0     0  0
 21 22  1  0     0  0
 16 23  1  6     0  0
 16 24  1  1     0  0
M  END
> <LM_ID>
LMPK02000055

> <COMMON_NAME>
Katsuurenyne A

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H18O2Br2

> <MASS>
387.97

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Halogenated acetogenins [PK02]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZAKKSVIAKVSQCR-UNHDMXBBSA-N

> <INCHI>
InChI=1S/C15H18Br2O2/c1-3-5-6-7-8-11-14(17)15-13(18-11)9-12(19-15)10(16)4-2/h1,5-6,8,10,12-15H,4,7,9H2,2H3/b6-5-,11-8+/t10-,12+,13+,14-,15-/m1/s1

> <SMILES>
[C@]12([H])C[C@]([C@]([H])(Br)CC)([H])O[C@@]1([H])[C@]([H])(Br)/C(=C\C/C=C\C#C)/O2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171120404

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
99900

> <CITATION>
30931617

$$$$