Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPR03020008
Common Name	Decaprenyl phosphate
Systematic Name	3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z, 34E,38-decaen-1-yl phosphate
Synonyms	ω,E, octa-Z-decaprenyl phosphate
Exact Mass	778.6029 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C50H83O4P
Category	Prenol Lipids [PR]
Main Class	Polyprenols [PR03]
Sub Class	Bactoprenol monophosphates [PR0302]
PubChem CID	45479680
InChIKey	XBEJBEIXLWRYBT-DJNGBRKISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45 (6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40 -54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38 ,40H2,1-11H3,(H2,51,52,53)/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49- 37-,50-39-
SMILES	C/C(/C)=C/CC/C(/C)=C/CC/C(/C)=C\CC/C(/C)=C\CC/C(/C)=C\CC/C(/C)=C\CC/C(/C)=C\CC/C (/C)=C\CC/C(/C)=C\CC/C(/C)=C\COP(O)(=O)O
MS Spectra	-
Status	Active
References	Decaprenyl Diphosphate Synthesis in Mycobacterium tuberculosis D. Kaur, P.J. Brennan, and D.C. Crick J Bacteriol. 2004 November; 186(22): 7564-7570.
Calculated physicochemical properties (?):
Heavy Atoms 55 Rings 0 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 902.15 Topological Polar Surface Area 66.76 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 17.23 Molar Refractivity 244.56