LMPK02000065
  LIPID_MAPS_STRUCTURE_DATABASE

 22 23  0     0  0            999 V2000
    9.2177   -6.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2359   -7.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -8.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697   -7.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0471   -6.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8083   -8.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5942   -8.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   -7.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8471   -6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8620   -7.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2846   -7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037   -7.1206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.6487   -8.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0129   -9.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -6.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891   -6.1925    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -9.3296    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   -4.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366   -9.4638    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  1     0  0
  6  1  1  0     0  0
  5  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  6     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 10 13  1  0     0  0
 13 14  1  6     0  0
 13 15  1  0     0  0
 15 16  3  0     0  0
 10  9  1  6     0  0
 12 17  1  6     0  0
  1 18  1  1     0  0
  2 19  1  6     0  0
  4 20  1  6     0  0
 18 21  1  0     0  0
  7 22  1  1     0  0
M  END
> <LM_ID>
LMPK02000065

> <COMMON_NAME>
Mycalin A

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H20O3Br4

> <MASS>
563.81

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Halogenated acetogenins [PK02]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
VKCGWMHGGUSMKL-DPFSWFAKSA-N

> <INCHI>
InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1

> <SMILES>
[C@H]1(CC)O[C@@H]([C@H](Br)[C@@H]2[C@H](O)C[C@@H](O2)[C@@H](C#C)Br)[C@H](Br)C[C@@H]1Br

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14777631

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
942647

> <CITATION>
-

$$$$