Identification

PhytoHub ID
PHUB000920
Name
Phytanic acid
Systematic Name
Not Available
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[[email protected]@H](C)CCC[[email protected]@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
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
PhytolTerpenoidsDiterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Diterpenoids
Direct Parent Name
Acyclic diterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Acyclic diterpenoids"]
Substituent Names
["Acyclic diterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

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

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Phytol Phytanic acidcow human mouse rabbit rat sheepblood, plasmaNot AvailableC20H40O2312.302830528 Publications
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