Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010002
Common NamePhytol (W)
Systematic Name3R,7R,11R,15-tetramethyl-2E-hexadecen-1-ol
Synonyms-
Exact Mass
296.3079 (neutral)    Calculate m/z:
FormulaC20H40O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem CID5280435
KEGG IDC01389
HMDB IDHMDB0002019
CHEBI ID17327
SWISSLIPIDS IDSLM:000389241
CAYMAN ID17401
InChIKeyBOTWFXYSPFMFNR-PYDDKJGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
Click to highlight InChI
SMILES
[C@H](C)(CCC/C(/C)=C/CO)CCC[C@H](C)CCCC(C)C
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
360.71Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP6.65Molar
Refractivity
96.05