Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504AS04
Formula
Exact Mass
Calculate m/z
1806.039037
Sum Composition
Status
Computationally Generated
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)
WHBNABDZZWLZPH-KSWNRGKZSA-N
InChi (Click to copy)
InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-71(109)68(106)74(56(44-93)119-82)120-85-72(110)78(64(102)54(42-91)116-85)125-81-60(88-50(6)96)77(75(57(45-94)118-81)121-83-69(107)66(104)61(99)47(3)113-83)123-86-73(111)79(65(103)55(43-92)117-86)124-80-59(87-49(5)95)76(63(101)53(41-90)115-80)122-84-70(108)67(105)62(100)48(4)114-84/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47-,48-,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+,86+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1748.72
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
11.32
Molar Refractivity
463.95
Admin
Created at
-
Updated at
26th Jul 2021