Structure Database (LMSD)
Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AN03
Formula
Exact Mass
Calculate m/z
1444.865368
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)
QKELXZFPCAJFPM-LJKMXILISA-N
InChi (Click to copy)
InChI=1S/C70H128N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-50(79)72-43(44(78)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-91-67-61(89)58(86)64(48(39-76)96-67)99-70-62(90)65(100-69-60(88)57(85)53(81)46(37-74)94-69)54(82)49(97-70)41-92-66-51(71-42(3)77)55(83)63(47(38-75)95-66)98-68-59(87)56(84)52(80)45(36-73)93-68/h32,34,43-49,51-70,73-76,78,80-90H,4-31,33,35-41H2,1-3H3,(H,71,77)(H,72,79)/b34-32+/t43-,44+,45+,46+,47+,48+,49+,51+,52-,53-,54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65-,66+,67+,68-,69+,70-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
5
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1417.96
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.83
Molar Refractivity
375.55
Admin
Created at
-
Updated at
26th Jul 2021