LMFA07100021
  LIPID_MAPS_STRUCTURE_DATABASE

 27 26  0  0  0  0  0  0  0  0999 V2000
   17.3396   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2011   -1.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4717   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6034   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7352   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8669   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9987   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622   -1.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210   -3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527   -3.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0669   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9328   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0668   -0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7986   -1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6034   -0.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7376    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7376    1.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8717   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059    1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -3.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 17 19  1  0     0  0
  4 20  1  1     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 24 26  1  0     0  0
 15 27  1  0     0  0
M  END
> <LM_ID>
LMFA07100021

> <COMMON_NAME>
Atractylode B

> <SYSTEMATIC_NAME>
(3S,4E,6E,12E)-14-hydroxy-1-(propionylo-xy) tetradeca-4,6,12-trien-8,10-diyn-3-yl 3-methylbutanoate

> <FORMULA>
C22H28O5

> <MASS>
372.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty esters [FA07]

> <SUB_CLASS>
Short fatty esters [FA0710]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
KBQMKEOICHTDMM-IILKPLGVSA-N

> <INCHI>
InChI=1S/C22H28O5/c1-4-21(24)26-17-15-20(27-22(25)18-19(2)3)14-12-10-8-6-5-7-9-11-13-16-23/h8,10-14,19-20,23H,4,15-18H2,1-3H3/b10-8+,13-11+,14-12+/t20-/m1/s1

> <SMILES>
C(C[C@H](OC(CC(C)C)=O)/C=C/C=C/C#CC#C/C=C/CO)OC(=O)CC

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
SFE 22:8;O3

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
-

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
69404

> <CITATION>
41083077

$$$$