Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR03030007
Common Nameall-trans-nonaprenyl diphosphate
Systematic Name(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-
nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl trihydrogen
diphosphate
SynonymsDiphosphoric acid, mono(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,
30,34-hexatriacontanonaenyl) ester, (all-E)-; Solanesyl diphosphate; Solanesyl
pyrophosphate; all-trans-Nonaprenyl diphosphate
Exact Mass
790.5066 (neutral)    Calculate m/z:
FormulaC45H76O7P2
CategoryPrenol Lipids [PR]
Main ClassPolyprenols [PR03]
Sub ClassBactoprenol diphosphates [PR0303]
PubChem CID5280650
KEGG IDC04145
CHEBI ID18144
InChIKeyIVLBHBFTRNVIAP-MEGGAXOGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-4
1(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)5
2-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-
10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45
-35+
SMILESO=P(OP(OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C
(/C)\C)\C)\C)\C)\C)\C)\C)\C)(O)=O)(O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
864.49Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP15.79Molar
Refractivity
232.34