Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BE03
Formula
Exact Mass
Calculate m/z
1444.865368
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)
RWQQOJWPARVDNU-XBUURHDGSA-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(80)72-43(44(79)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)41-91-67-58(87)57(86)62(49(40-77)96-67)97-68-60(89)64(54(83)47(38-75)93-68)99-70-61(90)65(55(84)48(39-76)95-70)100-69-59(88)63(53(82)46(37-74)94-69)98-66-51(71-42(3)78)56(85)52(81)45(36-73)92-66/h32,34,43-49,51-70,73-77,79,81-90H,4-31,33,35-41H2,1-3H3,(H,71,78)(H,72,80)/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](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]5NC(=O)C)[C@H]4O)[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