Structure Database (LMSD)

Common Name
Phytanol
Systematic Name
3,7R,11R,15-tetramethylhexadecan-1-ol
Synonyms
LM ID
LMPR0104010006
Formula
C20H42O
Exact Mass
Calculate m/z
298.323565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Acyclic diterpenoids [PR010401]

String Representations

InChiKey (Click to copy)
AJAKLDUGVSKVDG-LEAGNCFPSA-N
InChi (Click to copy)
InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20?/m1/s1
SMILES (Click to copy)
C(CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O

Other Databases

PubChem CID
468704

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 363.35
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.73
Molar Refractivity 96.08

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Created at
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Updated at
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