LMPK02000059
  LIPID_MAPS_STRUCTURE_DATABASE

 19 20  0     0  0            999 V2000
   -8.7113   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3545   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9977   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0751    2.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0751    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9411    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9411    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5057    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5056    0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8022    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5057    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5056    2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9637   -1.3495    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -12.8071    0.6625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -12.8071    2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6732    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  2  0     0  0
  5  4  1  6     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  4  1  6     0  0
 15  5  1  0     0  0
 14 15  1  0     0  0
 13 14  2  0     0  0
 12 13  1  0     0  0
 10 12  1  0     0  0
  6 11  1  6     0  0
 10 11  1  6     0  0
  1 10  1  0     0  0
  3 16  1  1     0  0
  8 17  1  1     0  0
  9 18  1  0     0  0
 18 19  1  0     0  0
M  END
> <LM_ID>
LMPK02000059

> <COMMON_NAME>
Thuwalallene C

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H20O2Br2

> <MASS>
389.98

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Halogenated acetogenins [PK02]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IYISXRFGBKUBQG-OGQQVJNUSA-N

> <INCHI>
InChI=1S/C15H20Br2O2/c1-2-13-12(17)10-15-14(19-13)8-4-3-6-11(18-15)7-5-9-16/h3-4,7,9,11-15H,2,6,8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m0/s1

> <SMILES>
C([C@@H]1O[C@@H]2C[C@@H](Br)[C@H](CC)O[C@@H]2CC=CC1)=[C@@]=CBr

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
171121508

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
1955333

> <CITATION>
31731724

$$$$