Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DM02
Formula
Exact Mass
Calculate m/z
1895.013946
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)
WGTHGCQGBTYEQF-OVXNFEBBSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O40/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-58(103)91-49(50(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-118-82-71(113)69(111)74(55(41-95)124-82)126-84-72(114)78(66(108)57(125-84)44-119-80-60(89-47(5)98)67(109)64(106)53(39-93)121-80)129-81-61(90-48(6)99)77(75(56(42-96)123-81)127-83-70(112)68(110)62(104)45(3)120-83)128-85-73(115)79(65(107)54(40-94)122-85)131-87(86(116)117)37-51(101)59(88-46(4)97)76(130-87)63(105)52(102)38-92/h33,35,45,49-57,59-85,92-96,100-102,104-115H,7-32,34,36-44H2,1-6H3,(H,88,97)(H,89,98)(H,90,99)(H,91,103)(H,116,117)/b35-33+/t45-,49+,50-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81+,82-,83-,84+,85+,87+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1806.90
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
8.65
Molar Refractivity
476.69
Admin
Created at
-
Updated at
26th Jul 2021