Structure Database (LMSD)

HO O P HO O O OH P O
Common Name
phytyl diphosphate
Systematic Name
(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl trihydrogen diphosphate
Synonyms
  • Phytyl diphosphate
LM ID
LMPR0104010017
Formula
C20H42O7P2
Exact Mass
Calculate m/z
456.240581
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
ITPLBNCCPZSWEU-HMMYKYKNSA-N
InChi (Click to copy)
InChI=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+
SMILES (Click to copy)
CC(CCCC(CCCC(CCC/C(/C)=C/COP(O)(=O)OP(O)(=O)O)C)C)C

References

Other Databases

KEGG ID
C05427
HMDB ID
HMDB0011116
CHEBI ID
18187
PubChem CID
5280787

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 453.11
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 7.39
Molar Refractivity 117.46

Admin

Created at
-
Updated at
-