Structure Database (LMSD)
Systematic Name
Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BF03
Formula
Exact Mass
Calculate m/z
1282.812543
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)
QQUKQMWZGGQMLH-GVGDQEIVSA-N
InChi (Click to copy)
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)58(46(38-69)85-62)87-64-57(81)60(89-63-55(79)53(77)51(75)45(37-68)84-63)59(47(39-70)86-64)88-61-49(65-41(3)71)52(76)50(74)44(36-67)83-61/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,62+,63+,64-/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@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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
89
Rings
4
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1282.57
Topological Polar Surface Area
403.31
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
10.29
Molar Refractivity
339.87
Admin
Created at
-
Updated at
26th Jul 2021