LMPR0103670002
  LIPID_MAPS_STRUCTURE_DATABASE

 18 19  0     0  0            999 V2000
    7.7945    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    7.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7945    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    7.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    7.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7945    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7945    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    9.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    8.2926    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    7.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    6.0606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    7.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  6  0  0  0
  2 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  6  0  0  0
  9 16  1  1  0  0  0
  6 18  2  0  0  0  0
  8 17  1  1  0  0  0
M  END
> <LM_ID>
LMPR0103670002

> <COMMON_NAME>
Laurencenone A

> <SYSTEMATIC_NAME>
3beta-bromo-2alpha-chloro-7-chamigren-9-one

> <FORMULA>
C15H22OClBr

> <MASS>
332.05

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C15 isoprenoids (sesquiterpenes) [PR0103]

> <CLASS_LEVEL4>
Chamigrane sesquiterpenoids [PR010367]

> <SYNONYMS>


> <INCHI_KEY>
AOCXQJSHHUIKPB-QEJZJMRPSA-N

> <INCHI>
InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15-/m0/s1

> <SMILES>
C1C(=O)CC(C)(C)[C@]2(CC[C@](C)(Br)[C@@H](Cl)C2)C=1C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
21675016

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
137763

> <CITATION>
-

$$$$