LMFA07040217
  LIPID_MAPS_STRUCTURE_DATABASE

 16 16  0  0  0  0            999 V2000
   14.4049  -10.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4083  -10.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8316   -9.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -9.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8377   -9.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -9.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700   -9.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -9.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0606  -11.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9806  -10.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8935   -9.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9197   -9.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6478   -9.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9052   -9.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 14  1  0     0  0
 14 13  1  0     0  0
 13 12  1  0     0  0
 12 11  2  0     0  0
 11  1  1  0     0  0
 13 15  2  0     0  0
  1 16  1  1     0  0
M  END
> <LM_ID>
LMFA07040217

> <COMMON_NAME>
Atractylode A

> <SYSTEMATIC_NAME>
5S-hydroxy-5-[(1′E,7′E)-nona-1′,7′-dien-3′,5′-diyn-1-yl]furan-2(5H)-one

> <FORMULA>
C13H10O3

> <MASS>
214.06

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty esters [FA07]

> <SUB_CLASS>
Lactones [FA0704]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ORLMBYRFVUFSLZ-FLTQEINESA-N

> <INCHI>
InChI=1S/C13H10O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12(14)16-13/h2-3,8-11,15H,1H3/b3-2+,10-8+/t13-/m0/s1

> <SMILES>
[C@]1(O)(C=CC(=O)O1)/C=C/C#CC#C/C=C/C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
FA 13:8;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
69404

> <CITATION>
41083077

$$$$