Structure Database (LMSD)

Common Name
Phytanal
Systematic Name
3,7R,11R,15-tetramethyl-hexadecan-1-al
Synonyms
LM ID
LMPR0104010027
Formula
C20H40O
Exact Mass
Calculate m/z
296.307915
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)
LISGFRBQPTUNBA-LEAGNCFPSA-N
InChi (Click to copy)
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h16-20H,6-15H2,1-5H3/t18-,19-,20?/m1/s1
SMILES (Click to copy)
C(CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(=O)[H]

Other Databases

CHEBI ID
178684
PubChem CID
52929819

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 360.71
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 6.65
Molar Refractivity 94.56

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Updated at
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