Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FD04
Formula
Exact Mass
Calculate m/z
1805.018636
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)
RAOFKHPYSZMXRJ-XYCOBMHKSA-N
InChi (Click to copy)
InChI=1S/C85H152N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(100)89-51(52(97)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-114-81-73(110)71(108)76(57(44-93)119-81)123-83-74(111)78(67(104)58(120-83)46-115-79-62(87-49(4)95)68(105)65(102)55(42-91)117-79)124-80-63(88-50(5)96)69(106)75(56(43-92)118-80)122-82-72(109)70(107)66(103)59(121-82)47-116-85(84(112)113)40-53(98)61(86-48(3)94)77(125-85)64(101)54(99)41-90/h36,38,51-59,61-83,90-93,97-99,101-111H,6-35,37,39-47H2,1-5H3,(H,86,94)(H,87,95)(H,88,96)(H,89,100)(H,112,113)/b38-36+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80-,81+,82-,83-,85+/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](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1749.50
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.93
Molar Refractivity
461.38
Admin
Created at
-
Updated at
26th Jul 2021