Structure Database (LMSD)
Common Name
SSEA-4 positional isomer(d18:1/18:0)
Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AI02
Formula
Exact Mass
Calculate m/z
1707.929487
Sum Composition
Status
Active (generated by computational methods)
3D model of SSEA-4 positional isomer(d18:1/18:0)
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)
DEGIGKNAKMUUOI-OASZXFDUSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(93)82-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-107-74-65(102)62(99)68(51(39-86)111-74)114-76-66(103)63(100)69(52(40-87)112-76)115-77-67(104)72(60(97)50(38-85)110-77)117-73-56(81-44(4)89)70(59(96)49(37-84)109-73)116-75-64(101)61(98)58(95)53(113-75)42-108-79(78(105)106)35-47(91)55(80-43(3)88)71(118-79)57(94)48(92)36-83/h31,33,45-53,55-77,83-87,90-92,94-104H,5-30,32,34-42H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,105,106)/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69-,70+,71+,72-,73-,74+,75-,76-,77+,79+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1637.34
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
8.23
Molar Refractivity
431.31
Admin
Created at
-
Updated at
26th Jul 2021