Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AF03
Formula
Exact Mass
Calculate m/z
1751.955702
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)
LPVVJCQRPYITPT-KAWPZVEESA-N
InChi (Click to copy)
InChI=1S/C81H145N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-55(96)83-46(47(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)44-110-76-65(104)63(102)69(53(41-89)114-76)116-77-66(105)64(103)70(54(42-90)115-77)117-78-67(106)73(61(100)51(39-87)112-78)119-75-58(82-45(3)92)71(60(99)50(38-86)111-75)118-79-68(107)74(62(101)52(40-88)113-79)121-81(80(108)109)36-48(94)57(84-56(97)43-91)72(120-81)59(98)49(95)37-85/h32,34,46-54,57-79,85-91,93-95,98-107H,4-31,33,35-44H2,1-3H3,(H,82,92)(H,83,96)(H,84,97)(H,108,109)/b34-32+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75-,76+,77-,78+,79-,81-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[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
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1680.73
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
8.26
Molar Refractivity
442.45
Admin
Created at
-
Updated at
26th Jul 2021