Structure database (LMSD)

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LM IDLMPR03030009
Common Namedi-trans,poly-cis-decaprenyl diphosphate
Systematic Name(2E,6E,10Z,14Z,18Z,22Z,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-
decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl trihydrogen
diphosphate
Synonymsdi-trans,poly-cis-Decaprenyl diphosphate; di-trans,poly-cis-decaprenyl
diphosphate; ditrans,polycis-decaprenyl diphosphate
Exact Mass
858.5692 (neutral)    Calculate m/z:
FormulaC50H84O7P2
CategoryPrenol Lipids [PR]
Main ClassPolyprenols [PR03]
Sub ClassBactoprenol diphosphates [PR0303]
PubChem CID5280694
KEGG IDC04509
CHEBI ID18239
InChIKeyFSCYHDCTHRVSKN-GPLVPVLESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C50H84O7P2/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)39-40-56-59(54,55)57-58(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,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+
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SMILES
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)OP(=O)(O)O)=C(\C)/CC/C=C(\C)/C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
948.35Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP17.51Molar
Refractivity
255.33