Structure Database (LMSD)
Systematic Name
Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601DS08
Formula
Exact Mass
Calculate m/z
1802.044122
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)
NCOOYGYNBIHXSW-ALSCTFPMSA-N
InChi (Click to copy)
InChI=1S/C87H155N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(100)90-54(55(97)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-114-82-74(110)71(107)76(60(48-94)119-82)121-85-75(111)80(68(104)59(47-93)118-85)124-81-64(89-53(5)96)79(123-84-73(109)70(106)67(103)58(46-92)117-84)77(122-83-72(108)69(105)65(101)51(3)116-83)61(120-81)50-115-87(86(112)113)44-56(98)63(88-52(4)95)78(125-87)66(102)57(99)45-91/h20-21,40,42,51,54-61,63-85,91-94,97-99,101-111H,6-19,22-39,41,43-50H2,1-5H3,(H,88,95)(H,89,96)(H,90,100)(H,112,113)/b21-20-,42-40+/t51-,54+,55-,56+,57-,58-,59-,60-,61-,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](O)[C@H](O[C@@H]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1764.31
Topological Polar Surface Area
611.92
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
11.87
Molar Refractivity
466.25
Admin
Created at
-
Updated at
26th Jul 2021