Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601CW08
Formula
Exact Mass
Calculate m/z
1859.065586
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)
XMCLQXRKBPBEAQ-NZYXRLDXSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(62(49-98)122-85)125-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)127-84-67(92-54(5)102)72(111)77(61(48-97)121-84)124-86-75(114)81(70(109)60(47-96)120-86)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h20-21,40,42,55-63,65-87,94-99,103-105,107-115H,6-19,22-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/b21-20-,42-40+/t55-,56+,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-,82+,83-,84-,85+,86-,87-,89-/m0/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[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](O)[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
129
Rings
6
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1816.06
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
11.27
Molar Refractivity
479.75
Admin
Created at
-
Updated at
26th Jul 2021