precursor

Showing entry for Phytol

Identification

PhytoHub ID
PHUB000197
Name
Phytol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
296.539
Monoisotopic Mass
296.307915908
Chemical Formula
C20H40O
IUPAC Name
(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
InChI Key
BOTWFXYSPFMFNR-PYDDKJGSSA-N
InChI Identifier
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.10e-04 g/l
LogS (ALOGPS)
-6.43
LogP (ALOGPS)
7.89
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
13
Polar Surface Area
20.23
Refractivity
96.23729999999999
Polarizability
40.23999805973908
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.217044680584718
pKa (strongest acidic)
16.330030451338093
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Diterpenoids
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(73.0474,0.24924925);(178.9634,0.03503504);(179.0002,0.04104104);(191.0007,0.14714715);(192.9803,0.10710711);(205.0171,0.08408408);(207.0312,0.11611612);(248.988,0.35035035);(265.0194,0.30530531);(276.9309,0.05005005);(281.0495,1.0);(297.0785,0.03903904);(299.0614,0.03103103)
LC-MS/MS ESI- LC-Q-TOF/MSPositivelowView Spectrum(73.0474,0.249);(178.9634,0.035);(179.0002,0.041);(191.0007,0.146);(192.9803,0.106);(205.0171,0.083);(207.0312,0.115);(248.988,0.35);(265.0194,0.304);(276.9309,0.049);(281.0495,0.999);(297.0785,0.039);(299.0614,0.031)

Food Sources

NameGroup
AsparagusVegetables, Other vegetables PublicationsShow
Broad beanPulses and beans PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Olive oilFats and oils PublicationsShow
Rapeseed oilFats and oils PublicationsShow
TeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Phytol Phytanic acidcow human mouse rabbit rat sheepblood, plasmaNot AvailableNot AvailableNot AvailableNot AvailableC20H40O2312.302830528 Publications
Phytol Phytenic acid (trans-delta 2-)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications
Phytol Phytenic acid (cis-delta 2-)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications
Phytol Phytenic acid (trans-delta 3-)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications
Phytol Phytenic acid (cis-delta 3-)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications
Phytol Phytenic acid (3-methylene)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications
Phytol Hydroxyphytanic acid (alpha-)humanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H40O3328.297745148 Publications
Phytol Pristanic acidhumanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC19H38O2298.287180464 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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