LMPK02000053
  LIPID_MAPS_STRUCTURE_DATABASE

 23 24  0     0  0            999 V2000
   10.1974    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    7.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485    7.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1485    9.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    9.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    7.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    9.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1974    6.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6023    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4682    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2003    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    7.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    8.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    8.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925    9.8605    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.0146    7.0514    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8896    6.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2003    7.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2003    6.3605    0.0000 C   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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  1  0  0  0
  3 21  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
> <LM_ID>
LMPK02000053

> <COMMON_NAME>
Laurenenyne A

> <SYSTEMATIC_NAME>


> <FORMULA>
C15H18O2Br2

> <MASS>
387.97

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Halogenated acetogenins [PK02]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ZAKKSVIAKVSQCR-SXATZZDESA-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@]([H])(C(Br)CC)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>
22832757

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
99900

> <CITATION>
-

$$$$