metabolite

Showing entry for Hydroxyphytanic acid (alpha-)

Identification

PhytoHub ID
PHUB000926
Name
Hydroxyphytanic acid (alpha-)
Synonyms
Not Available
CAS Number
Not Available
Average Mass
328.537
Monoisotopic Mass
328.297745148
Chemical Formula
C20H40O3
IUPAC Name
(7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
InChI Key
CGKMKXBKVBXUGK-YYZRRKBYSA-N
InChI Identifier
InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18?,19?/m1/s1
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(O)C(O)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
7.90e-04 g/l
LogS (ALOGPS)
-5.62
LogP (ALOGPS)
6.31
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
14
Polar Surface Area
57.53
Refractivity
96.69319999999998
Polarizability
41.57824369804809
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8960027870429252
pKa (strongest acidic)
4.370703115872592
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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 Hydroxyphytanic acid (alpha-)humanNot AvailableC20H40O3328.297745148 Publications
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