Structure Database (LMSD)
Common Name
SSEA-4 positional isomer(d18:1/16:0)
Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AI01
Formula
Exact Mass
Calculate m/z
1679.898187
Sum Composition
Status
Active (generated by computational methods)
3D model of SSEA-4 positional isomer(d18:1/16:0)
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)
LZGLGYVNTQGZHE-WSKAIRRVSA-N
InChi (Click to copy)
InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)60(97)66(49(37-84)109-72)112-74-64(101)61(98)67(50(38-85)110-74)113-75-65(102)70(58(95)48(36-83)108-75)115-71-54(79-42(4)87)68(57(94)47(35-82)107-71)114-73-62(99)59(96)56(93)51(111-73)40-106-77(76(103)104)33-45(89)53(78-41(3)86)69(116-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/b31-29+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69+,70-,71-,72+,73-,74-,75+,77+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1602.74
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
7.45
Molar Refractivity
422.08
Admin
Created at
-
Updated at
26th Jul 2021