Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0504AS07
Formula
Exact Mass
Calculate m/z
1832.054687
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)
JJWNIUYJAVBVNL-HXJJRXQDSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-73(111)70(108)76(58(46-95)121-84)122-87-74(112)80(66(104)56(44-93)118-87)127-83-62(90-52(6)98)79(77(59(47-96)120-83)123-85-71(109)68(106)63(101)49(3)115-85)125-88-75(113)81(67(105)57(45-94)119-88)126-82-61(89-51(5)97)78(65(103)55(43-92)117-82)124-86-72(110)69(107)64(102)50(4)116-86/h21-22,39,41,49-50,53-59,61-88,92-96,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41-39+/t49-,50-,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+,84-,85-,86-,87+,88+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1780.68
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
11.88
Molar Refractivity
473.09
Admin
Created at
-
Updated at
26th Jul 2021