Identification

PhytoHub ID
PHUB000925
Name
Phytenic acid (3-methylene)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.522
Monoisotopic Mass
310.287180464
Chemical Formula
C20H38O2
IUPAC Name
(7R,11R)-7,11,15-trimethyl-3-methylidenehexadecanoic acid
InChI Key
QNHDJVMLIZENIR-QZTJIDSGSA-N
InChI Identifier
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-18H,5-15H2,1-4H3,(H,21,22)/t17-,18-/m1/s1
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=C)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
3.19e-04 g/l
LogS (ALOGPS)
-5.99
LogP (ALOGPS)
6.88
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
14
Polar Surface Area
37.3
Refractivity
95.05549999999998
Polarizability
39.83856104944703
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.9267310764483065
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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

PrecursorMetaboliteSpeciesBiofluids
Phytol Phytenic acid (3-methylene)human ratNot Available Publications
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