Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuAcα2-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FI04
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)
GFGBEUSEMOHBFW-IOWQQFMYSA-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(102)89-51(52(99)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-114-81-70(109)69(108)74(58(45-94)118-81)121-82-71(110)77(66(105)56(43-92)116-82)123-80-63(88-50(5)98)68(107)73(57(44-93)117-80)120-83-72(111)78(75(59(46-95)119-83)122-79-62(87-49(4)97)67(106)65(104)55(42-91)115-79)125-85(84(112)113)40-53(100)61(86-48(3)96)76(124-85)64(103)54(101)41-90/h36,38,51-59,61-83,90-95,99-101,103-111H,6-35,37,39-47H2,1-5H3,(H,86,96)(H,87,97)(H,88,98)(H,89,102)(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](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]5NC(=O)C)[C@H](O[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]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