LMFA05000652
  LIPID_MAPS_STRUCTURE_DATABASE

 24 24  0     0  0            999 V2000
    9.7303  -16.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963  -15.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624  -16.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3284  -15.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1945  -16.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605  -16.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9265  -17.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7925  -16.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6585  -17.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5246  -16.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3906  -16.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2567  -15.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2567  -14.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8643  -15.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8643  -14.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303  -14.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322  -15.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662  -16.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983  -14.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983  -13.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9983  -16.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9982  -17.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323  -14.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662  -14.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 23  2  0  0  0  0
 15 14  1  0  0  0  0
 14 21  2  0  0  0  0
 21 17  1  0  0  0  0
 17 23  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <LM_ID>
LMFA05000652

> <COMMON_NAME>
Docebenone

> <SYSTEMATIC_NAME>
2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C21H26O3

> <MASS>
326.19

> <CATEGORY>
Fatty Acyls [FA]

> <MAIN_CLASS>
Fatty alcohols [FA05]

> <SUB_CLASS>


> <CLASS_LEVEL4>
-

> <SYNONYMS>
2,3,5-trimethyl-6-(12-hydroxy-5,10-dodecadiynyl)-1,4-benzoquinone;2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone;2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone;6-(12-hydroxydodeca-5,10-diyn-1-yl)-2,3,5-trimethyl-1,4-benzoquinone;AA-861;AA861

> <INCHI_KEY>
WDEABJKSGGRCQA-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3

> <SMILES>
C(CCCC#CCCCC#CCO)C1=C(C)C(=O)C(C)=C(C)C1=O

> <KEGG_ID>
C01349

> <HMDB_ID>
-

> <CHEBI_ID>
2340

> <ABBREVIATION>
FOH 21:9;O2

> <CAYMAN_ID>
13263

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
1967

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
Fatty Acyls [FA]

> <ALT_MAIN_CLASSES>
Fatty alcohols [FA05]

> <ALT_SUB_CLASSES>


> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
32630

> <CITATION>
6817808

$$$$