Identification

PhytoHub ID
PHUB000920
Name
Phytanic acid
Synonyms
  • Phytanoic acid
CAS Number
Not Available
Average Mass
312.538
Monoisotopic Mass
312.302830528
Chemical Formula
C20H40O2
IUPAC Name
phytanic acid
InChI Key
RLCKHJSFHOZMDR-PWCSWUJKSA-N
InChI Identifier
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
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.17e-05 g/l
LogS (ALOGPS)
-6.58
LogP (ALOGPS)
7.28
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
14
Polar Surface Area
37.3
Refractivity
95.27799999999998
Polarizability
40.72506891603784
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
5.040832283720321
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PhytolTerpenoidsDiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
PhytolAsparagusVegetables, Other vegetables PublicationsShow
PhytolBroad beanPulses and beans PublicationsShow
PhytolLettuceVegetables, Leaf vegetables PublicationsShow
PhytolOlive oilFats and oils PublicationsShow
PhytolRapeseed oilFats and oils PublicationsShow
PhytolTeaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Phytol Phytanic acidcow human mouse rabbit rat sheepblood, plasmaC20H40O2312.302830528 Publications
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