Structure Database (LMSD)
Common Name
SSEA-4 positional isomer(d18:1/24:0)
Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601AI05
Formula
Exact Mass
Calculate m/z
1792.023387
Sum Composition
Status
Active (generated by computational methods)
3D model of SSEA-4 positional isomer(d18:1/24:0)
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)
RKEDOHSLSZERSZ-YJFKYEBBSA-N
InChi (Click to copy)
InChI=1S/C85H153N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(99)88-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-113-80-71(108)68(105)74(57(45-92)117-80)120-82-72(109)69(106)75(58(46-93)118-82)121-83-73(110)78(66(103)56(44-91)116-83)123-79-62(87-50(4)95)76(65(102)55(43-90)115-79)122-81-70(107)67(104)64(101)59(119-81)48-114-85(84(111)112)41-53(97)61(86-49(3)94)77(124-85)63(100)54(98)42-89/h37,39,51-59,61-83,89-93,96-98,100-110H,5-36,38,40-48H2,1-4H3,(H,86,94)(H,87,95)(H,88,99)(H,111,112)/b39-37+/t51-,52+,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+,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](O[C@@H]5O[C@H](CO[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1741.14
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
10.57
Molar Refractivity
459.01
Admin
Created at
-
Updated at
26th Jul 2021