Marvin  03250818212D          

 22 21  0  0  0  0            999 V2000
    3.5724    0.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0013    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
  2 11  1  0  0  0  0
 11 21  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:16285

> <NAME>
phytanic acid

> <DEFINITION>
A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26111; CHEBI:8189

> <SYNONYM>
Phytanic acid; 3,7,11,15-Tetramethyl-hexadecansaeure; 3,7,11,15-tetramethyl-hexadecanoic acid; 3,7,11,15-tetramethyl hexadecanoic acid

> <IUPAC_NAME>
3,7,11,15-tetramethylhexadecanoic acid

> <FORMULA>
C20H40O2

> <MASS>
312.53040

> <MONOISOTOPIC_MASS>
312.30283

> <CHARGE>
0

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

> <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)

> <INCHIKEY>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1789963

> <CAS_REGISTRY_NUMBER>
14721-66-5

> <REAXYS_REGISTRY_NUMBER>
1789963

> <CHEMIDPLUS>
14721-66-5

> <KEGG_COMPOUND_ACCESSION>
C01607

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01020251

> <PUBMED_CITATION>
12187408; 17956237; 9819701

$$$$