metabolite

Showing entry for Phytenic acid (cis-delta 2-)

Identification

PhytoHub ID
PHUB000922
Name
Phytenic acid (cis-delta 2-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.522
Monoisotopic Mass
310.287180464
Chemical Formula
C20H38O2
IUPAC Name
(2Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
InChI Key
WDWBNNBRPVEEOD-UMSXXIAASA-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/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1
SMILES
[H]\C(C(O)=O)=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Structure
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Calculated Properties

Solubility (ALOGPS)
1.22e-04 g/l
LogS (ALOGPS)
-6.41
LogP (ALOGPS)
7.12
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
13
Polar Surface Area
37.3
Refractivity
96.10469999999998
Polarizability
40.056311024585
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
5.1178097666751565
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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 Phytenic acid (cis-delta 2-)human ratNot AvailableC20H38O2310.287180464 Publications
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