Structure database (LMSD)

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LM IDLMPR03010007
Common Nameundecaprenol
Systematic Name3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2E,6E,10E,14E,18E,
22E,26E,30E,34E,38E,42-undecaen-1-ol
SynonymsUndecaprenol
Exact Mass
766.6992 (neutral)    Calculate m/z:
FormulaC55H90O
CategoryPrenol Lipids [PR]
Main ClassPolyprenols [PR03]
Sub ClassBactoprenols [PR0301]
PubChem CID5280474
KEGG IDC01968
CHEBI ID16591
InChIKeyTXKJNHBRVLCYFX-RDQGWRCRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6
)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-4
2-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,3
6,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,
54-41+,55-43+
SMILESC(/CC/C(/C)=C/CC/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/CO)/C)=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
939.81Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP18.49Molar
Refractivity
256.92