Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601DM01
Formula
Exact Mass
Calculate m/z
1866.982646
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)
KLNLOBLCLGQRET-KBWKDESHSA-N
InChi (Click to copy)
InChI=1S/C85H150N4O40/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(98)47(89-56(101)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-116-80-69(111)67(109)72(53(39-93)122-80)124-82-70(112)76(64(106)55(123-82)42-117-78-58(87-45(5)96)65(107)62(104)51(37-91)119-78)127-79-59(88-46(6)97)75(73(54(40-94)121-79)125-81-68(110)66(108)60(102)43(3)118-81)126-83-71(113)77(63(105)52(38-92)120-83)129-85(84(114)115)35-49(99)57(86-44(4)95)74(128-85)61(103)50(100)36-90/h31,33,43,47-55,57-83,90-94,98-100,102-113H,7-30,32,34-42H2,1-6H3,(H,86,95)(H,87,96)(H,88,97)(H,89,101)(H,114,115)/b33-31+/t43-,47+,48-,49+,50-,51-,52-,53-,54-,55-,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+,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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
129
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1772.30
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
7.87
Molar Refractivity
467.46
Admin
Created at
-
Updated at
26th Jul 2021