Structure Database (LMSD)
Common Name
iGb5(d18:1/18:0)
Systematic Name
Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AS02
Formula
Exact Mass
Calculate m/z
1416.834068
Status
Active (generated by computational methods)
3D model of iGb5(d18:1/18:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZVAKCFDJWCKHLN-ZZAJLIEBSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(78)70-41(42(77)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-89-65-57(86)55(84)60(47(38-75)94-65)95-67-59(88)63(53(82)46(37-74)92-67)98-68-58(87)62(52(81)45(36-73)93-68)97-64-49(69-40(3)76)61(51(80)44(35-72)90-64)96-66-56(85)54(83)50(79)43(34-71)91-66/h30,32,41-47,49-68,71-75,77,79-88H,4-29,31,33-39H2,1-3H3,(H,69,76)(H,70,78)/b32-30+/t41-,42+,43+,44+,45+,46+,47+,49+,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66-,67-,68+/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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
98
Rings
5
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1383.36
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.05
Molar Refractivity
366.32
Admin
Created at
-
Updated at
26th Jul 2021