LMPR0104010036
  LIPID_MAPS_STRUCTURE_DATABASE

 22 21  0  0  0  0  0  0  0  0999 V2000
   16.4315    6.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171    5.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    6.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5723    6.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7158    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8592    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881    6.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4291    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0027    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7171    6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <LM_ID>
LMPR0104010036

> <COMMON_NAME>
3D,7D,11D-Phytanic acid

> <SYSTEMATIC_NAME>
3R,7R,11R,15-tetramethylhexadecanoic acid

> <FORMULA>
C20H40O2

> <MASS>
312.30

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C20 isoprenoids (diterpenes) [PR0104]

> <CLASS_LEVEL4>
Acyclic diterpenoids [PR010401]

> <SYNONYMS>


> <INCHI_KEY>
RLCKHJSFHOZMDR-GUDVDZBRSA-N

> <INCHI>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1

> <SMILES>
OC(C[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=O

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0000417

> <CHEBI_ID>
172542

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10380830

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$