LMPK02000067
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0     0  0            999 V2000
    5.3750    7.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    6.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    5.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    6.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    7.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    6.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731    5.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    7.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    4.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    7.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    8.0250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.8391    7.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090    4.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    2.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    4.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    4.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    3.6165    0.0000 Br  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  6  1  0     0  0
  6  1  1  0     0  0
  2  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
  2 11  1  1     0  0
  4 12  1  0     0  0
 12 13  2  0     0  0
 13 14  2  0     0  0
  4 15  1  6     0  0
 14 16  1  6     0  0
  6 17  1  1     0  0
  1 18  1  6     0  0
  8 19  1  6     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 23  2  0     0  0
 22 24  2  0     0  0
 10 20  1  1     0  0
 24 10  1  0     0  0
  3 25  1  1     0  0
 14 26  1  1     0  0
M  END
> <LM_ID>
LMPK02000067

> <COMMON_NAME>
Vagiallene

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H16O5Br2

> <MASS>
433.94

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Halogenated acetogenins [PK02]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BVBKVDMYRRSSME-SKVHWLIPSA-N

> <INCHI>
InChI=1S/C15H16Br2O5/c1-8-14(17)9-7-12(19)22-15(5-4-11(18)21-15)13(9)10(20-8)3-2-6-16/h3-6,8-10,12-14,19H,7H2,1H3/t2-,8-,9+,10+,12+,13-,14-,15+/m0/s1

> <SMILES>
[C@H]1(Br)[C@H](C)O[C@]([H])(C=[C@@]=C(Br)[H])[C@@]2([H])[C@@]3(C=CC(=O)O3)O[C@@H](O)C[C@@]12[H]

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171121510

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
137763

> <CITATION>
31001981

$$$$