Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AS02
Formula
Exact Mass
Calculate m/z
1749.976437
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)
NADRVOJOKAOUCW-IRJNAKNRSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O36/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-54(94)85-47(48(93)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)42-108-78-67(105)64(102)70(52(40-89)115-78)116-81-68(106)74(60(98)50(38-87)112-81)121-77-56(84-46(6)92)73(71(53(41-90)114-77)117-79-65(103)62(100)57(95)43(3)109-79)119-82-69(107)75(61(99)51(39-88)113-82)120-76-55(83-45(5)91)72(59(97)49(37-86)111-76)118-80-66(104)63(101)58(96)44(4)110-80/h33,35,43-44,47-53,55-82,86-90,93,95-107H,7-32,34,36-42H2,1-6H3,(H,83,91)(H,84,92)(H,85,94)/b35-33+/t43-,44-,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+/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@@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]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[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
121
Rings
7
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1679.52
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
9.76
Molar Refractivity
445.48
Admin
Created at
-
Updated at
26th Jul 2021