Structure Database (LMSD)
Common Name
asialo-GM2(d18:1/16:0)
Systematic Name
GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0503AA01
Formula
Exact Mass
Calculate m/z
1064.697118
Sum Composition
Status
Active (generated by computational methods)
3D model of asialo-GM2(d18:1/16:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FYUKXZXCRJNQJV-ZLALSEFNSA-N
InChi (Click to copy)
InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)46(65)51(40(33-58)71-53)74-54-49(68)47(66)50(41(34-59)72-54)73-52-43(55-36(3)60)45(64)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39+,40+,41+,43+,44-,45+,46+,47+,48+,49+,50-,51+,52-,53+,54-/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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
3
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
1077.98
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
9.19
Molar Refractivity
285.72
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021