Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010008
Common NamePhytyl diphosphate
Systematic Name3,7R,11R,15-tetramethyl-2E-hexadecen-1-ol diphosphate
Synonyms-
Exact Mass
456.2406 (neutral)    Calculate m/z:
FormulaC20H42O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)14556929
HMDB IDHMDB11116
InChIKeyITPLBNCCPZSWEU-PYDDKJGSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24
,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+/t18
-,19-/m1/s1
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(/C)=C/COP(O)(=O)OP(O)(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
453.11Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP7.39Molar
Refractivity
117.46    
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