Structure Database (LMSD)
Systematic Name
Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601DS05
Formula
Exact Mass
Calculate m/z
1776.028472
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
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)
RXXDCFLQRWEVIA-MEAXJRMVSA-N
InChi (Click to copy)
InChI=1S/C85H153N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(98)88-52(53(95)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-112-80-72(108)69(105)74(58(46-92)117-80)119-83-73(109)78(66(102)57(45-91)116-83)122-79-62(87-51(5)94)77(121-82-71(107)68(104)65(101)56(44-90)115-82)75(120-81-70(106)67(103)63(99)49(3)114-81)59(118-79)48-113-85(84(110)111)42-54(96)61(86-50(4)93)76(123-85)64(100)55(97)43-89/h38,40,49,52-59,61-83,89-92,95-97,99-109H,6-37,39,41-48H2,1-5H3,(H,86,93)(H,87,94)(H,88,98)(H,110,111)/b40-38+/t49-,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-/m1/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1732.35
Topological Polar Surface Area
611.92
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
11.31
Molar Refractivity
457.11
Admin
Created at
-
Updated at
26th Jul 2021