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
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
Other Databases
PubChem CID
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