Structure Database (LMSD)
Systematic Name
Galα1-4Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505BK01
Formula
Exact Mass
Calculate m/z
1388.802768
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
LJZZJOOOHBDMTQ-SOHPUXFRSA-N
InChi (Click to copy)
InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(75)39(68-46(76)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)37-87-63-55(84)52(81)59(44(35-72)91-63)95-66-57(86)61(49(78)42(33-70)89-66)96-62-47(67-38(3)74)50(79)58(43(34-71)90-62)93-65-56(85)53(82)60(45(36-73)92-65)94-64-54(83)51(80)48(77)41(32-69)88-64/h28,30,39-45,47-66,69-73,75,77-86H,4-27,29,31-37H2,1-3H3,(H,67,74)(H,68,76)/b30-28+/t39-,40+,41+,42+,43+,44+,45+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63+,64+,65-,66-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
96
Rings
5
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1348.76
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.27
Molar Refractivity
357.08
Admin
Created at
-
Updated at
26th Jul 2021