LMFA05000787
  LIPID_MAPS_STRUCTURE_DATABASE

 19 18  0  0  0  0  0  0  0  0999 V2000
   18.2452   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   -5.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3710   -5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963   -5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6217   -5.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7471   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8725   -4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978   -3.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1232   -3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740   -3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247   -3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -2.1113    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  6  0  0  0
M  END
> <LM_ID>
LMFA05000787

> <COMMON_NAME>
Bupleurotoxin

> <SYSTEMATIC_NAME>
(2Z,8E,10E,14S)-hydroxyheptadecatriene-4,6-diyn-1-ol

> <FORMULA>
C17H22O2

> <MASS>
258.16

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty alcohols [FA05]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>
Heptadeca-2Z,8E,10E-trien-4,6-diyne-1,14S-diol

> <INCHI_KEY>
UPXPHJXYZGEBCW-PFTJZPSUSA-N

> <INCHI>
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1

> <SMILES>
C(/C=C\C#CC#C/C=C/C=C/CC[C@@H](O)CCC)O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
FOH 17:7;O

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44613554

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
48104

> <CITATION>
19994846

$$$$