Structure Database (LMSD)

Common Name
Phytane
Systematic Name
2,6,10,14-tetramethyl-hexadecane
Synonyms
LM ID
LMPR0104010019
Status
Active
Exact Mass
Calculate m/z
282.32865
Formula
C20H42
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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)
GGYKPYDKXLHNTI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3
SMILES (Click to copy)
CCC(C)CCCC(C)CCCC(C)CCCC(C)C

References

Reference
GC-MS analysis of crocetane, phytane and some of their stereoisomers using cyclodextrin-based stationary phases
Ke Huanga and Daniel W. Armstrong
Organic Geochemistry
Volume 40, Issue 2, February 2009, Pages 283-286

Other Databases

Wikipedia
Phytane
CHEBI ID
48937
PubChem CID
12523

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 354.56
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 7.47
Molar Refractivity 94.17

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Updated at
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