Structure Database (LMSD)

Common Name
Undecaprenyl diphosphate-GlcNAc-ManNAcA
Systematic Name
ManNAcAβ1-4GlcNAcα-undecaprenyl diphosphate
Synonyms
LM ID
LMPR03030002
Formula
C71H116N2O18P2
Exact Mass
Calculate m/z
1346.769844
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Polyprenols [PR03]
Bactoprenol diphosphates [PR0303]

String Representations

InChiKey (Click to copy)
IGGGNUSEBUZFTR-KLPBQDHOSA-N
InChi (Click to copy)
InChI=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-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-
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)OC1C(C(C(OC2C(NC(=O)C)C(C(O)C(C(O)=O)O2)O)C(CO)O1)O)NC(=O)C

Other Databases

PubChem CID
5283550

Calculated Physicochemical Properties

Heavy Atoms 93
Rings 2
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1395.06
Topological Polar Surface Area 310.54
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 18.25
Molar Refractivity 373.09

Admin

Created at
-
Updated at
-