Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CI01
Formula
Exact Mass
Calculate m/z
1371.787452
Sum Composition
Status
Computationally Generated
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)
YIOKOHCMDLHUNZ-VGBFZQNNSA-N
InChi (Click to copy)
InChI=1S/C65H117N3O27/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-41(75)40(67-47(78)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-88-62-55(84)54(83)57(45(35-71)90-62)92-63-56(85)60(58(46(36-72)91-63)93-61-50(66-39(3)74)53(82)52(81)44(34-70)89-61)95-65(64(86)87)32-42(76)49(68-48(79)37-73)59(94-65)51(80)43(77)33-69/h28,30,40-46,49-63,69-73,75-77,80-85H,4-27,29,31-38H2,1-3H3,(H,66,74)(H,67,78)(H,68,79)(H,86,87)/b30-28+/t40-,41+,42-,43+,44+,45+,46+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59+,60+,61-,62+,63-,65-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
95
Rings
4
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1340.75
Topological Polar Surface Area
489.94
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
27
logP
7.62
Molar Refractivity
352.61
Admin
Created at
-
Updated at
26th Jul 2021