Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BZ04
Formula
Exact Mass
Calculate m/z
1821.013551
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OAWFHFKEISBPJN-KUCYQAAVSA-N
InChi (Click to copy)
InChI=1S/C85H152N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-59(102)88-50(51(99)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)47-115-81-70(110)68(108)74(56(43-93)118-81)122-82-71(111)69(109)73(57(44-94)119-82)121-80-63(87-49(4)98)76(66(106)55(42-92)117-80)124-83-72(112)78(75(58(45-95)120-83)123-79-62(86-48(3)97)67(107)65(105)54(41-91)116-79)126-85(84(113)114)39-52(100)61(89-60(103)46-96)77(125-85)64(104)53(101)40-90/h35,37,50-58,61-83,90-96,99-101,104-112H,5-34,36,38-47H2,1-4H3,(H,86,97)(H,87,98)(H,88,102)(H,89,103)(H,113,114)/b37-35+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,61+,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73-,74+,75-,76+,77+,78+,79-,80-,81+,82-,83-,85-/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]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1758.29
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
9.19
Molar Refractivity
463.28
Admin
Created at
-
Updated at
26th Jul 2021