Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AR03
Formula
Exact Mass
Calculate m/z
1768.971018
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)
HETMWLBUIBMCQO-KAXNGWPRSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-54(94)84-45(46(93)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-109-77-64(103)62(101)70(52(41-90)115-77)117-78-65(104)63(102)71(53(42-91)116-78)118-79-67(106)73(58(97)49(38-87)111-79)120-81-69(108)75(60(99)51(40-89)113-81)122-82-68(107)74(59(98)50(39-88)114-82)121-80-66(105)72(57(96)48(37-86)112-80)119-76-55(83-44(3)92)61(100)56(95)47(36-85)110-76/h32,34,45-53,55-82,85-91,93,95-108H,4-31,33,35-43H2,1-3H3,(H,83,92)(H,84,94)/b34-32+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77+,78-,79+,80+,81+,82+/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@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5O)[C@H]4O)[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
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1688.74
Topological Polar Surface Area
646.97
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.91
Molar Refractivity
446.92
Admin
Created at
-
Updated at
26th Jul 2021