Structure database (LMSD)

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LM IDLMPR03030002
Common NameUndecaprenyl diphosphate-GlcNAc-ManNAcA
Systematic NameManNAcAβ1-4GlcNAcα-undecaprenyl diphosphate
Synonyms-
Exact Mass
1346.7698 (neutral)    Calculate m/z:
FormulaC71H116N2O18P2
CategoryPrenol Lipids [PR]
Main ClassPolyprenols [PR03]
Sub ClassBactoprenol diphosphates [PR0303]
PubChem CID5283550
InChIKeyIGGGNUSEBUZFTR-KLPBQDHOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-
32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)
43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47
-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,
37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2
,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/b49-27+,50-29+,51-31-,52-3
3-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-
SMILESC/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\CC/C(/C)=C\COP(O)(=O)OP(=O)(O)OC1C(C(C(OC2C(NC(=O)C
)C(C(O)C(C(O)=O)O2)O)C(CO)O1)O)NC(=O)C
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms93Rings2Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
1395.06Topological Polar
Surface Area
310.54Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
18
 logP18.25Molar
Refractivity
373.09