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SAB-071 / Phytanic acid ME / 3,7,11,15-Tetramethylhexadecanoic acid ME

Names: Methyl 3,7,11,15-tetramethylhexadecanoate;  3,7,11,15-Tetramethylhexadecanoic acid methyl ester;  Methyl phytanate;  Phytanic acid methyl ester

Formula: C21H42O2

Molar mass: 326.562 Da

Monoisotopic mass: 326.318 Da

SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC

InChI Key: LAWJUFPULQZGLF-UHFFFAOYSA-N

InChI: 1S/C21H42O2/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-20(5)16-21(22)23-6/h17-20H,7-16H2,1-6H3

Typical retention indexes:
- ECL on BPX70: 16.767
- ECL on BP20: 16.953
- ECL on SLB-IL61: 17.075
- ECL on SLB-IL82: 16.890
- ECL on SLB-IL100: 16.746

Non-derivatized:

Names: 3,7,11,15-Tetramethylhexadecanoic acid;  Phytanic acid

Formula: C20H40O2

Molar mass: 312.535 Da

SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

InChI Key: RLCKHJSFHOZMDR-UHFFFAOYSA-N

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)

ChEBI code: CHEBI:16285

Lipid Maps code: LMFA01020251



Data are acquired on Agilent 5972, 5973 and 5975 instruments at Nofima, Institute of Marine Research and University of Bergen.
Molecular structures are created in Open Babel.