Structure Database (LMSD)

Common Name
Phytol
Systematic Name
3R,7R,11R,15-tetramethyl-2E-hexadecen-1-ol
Synonyms
LM ID
LMPR0104010002
Status
Active
Exact Mass
Calculate m/z
296.307915
Formula
C20H40O
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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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)
BOTWFXYSPFMFNR-PYDDKJGSSA-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/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
SMILES (Click to copy)
[C@H](C)(CCC/C(/C)=C/CO)CCC[C@H](C)CCCC(C)C

References

Other Databases

Wikipedia
Phytol
KEGG ID
C01389
HMDB ID
HMDB0002019
CHEBI ID
17327
PubChem CID
5280435
SwissLipids ID
SLM:000389241
Cayman ID
17401

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 360.71
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 6.65
Molar Refractivity 96.05

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Created at
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Updated at
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