Structure Database (LMSD)

Common Name
Lipid II (undecaprenyl diphosphate-MurNAc-pentapeptide-GlcNAc)
Systematic Name
GlcNAcβ1-4MurNAc-(L-Ala-γ-D-Glu-A2pm-D-Ala-D-Ala)-α-undecaprenyl diphosphate
Synonyms
LM ID
LMPR03030003
Status
Active
Exact Mass
Calculate m/z
1919.050438
Formula



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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
OXJNZXDFVLDLEI-CVWVNBRTSA-N
InChi (Click to copy)
InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69?,70?,71?,72-,75?,76?,77?,78?,79?,81+,82+,83-,84?,85-,86?,94+,95+/m1/s1
SMILES (Click to copy)
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\CC/C(/C)=C\COP(O)(=O)OP(=O)(O)O[C@@H]1OC(CO)[C@H](C([C@@H]1NC(=O)C)O[C@@H](C(=O)NC(C(NC(C(O)=O)CCC(NC(CCCC(N)C(O)=O)C(NC(C)C(=O)NC(C)C(O)=O)=O)=O)=O)C)C)O[C@@H]1OC(CO)[C@H](C([C@@H]1NC(=O)C)O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 133
Rings 2
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1945.68
Topological Polar Surface Area 565.89
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 28
logP 17.87
Molar Refractivity 515.58

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Updated at
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