Structure Database (LMSD)
Common Name
SSEA-4 positional isomer(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AI08
Formula
Exact Mass
Calculate m/z
1818.039037
Sum Composition
Status
Active (generated by computational methods)
3D model of SSEA-4 positional isomer(d18:1/26:1(17Z))
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)
RVFNVBKNXRSWKZ-GBTPVGDUSA-N
InChi (Click to copy)
InChI=1S/C87H155N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(101)90-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-115-82-73(110)70(107)76(59(47-94)119-82)122-84-74(111)71(108)77(60(48-95)120-84)123-85-75(112)80(68(105)58(46-93)118-85)125-81-64(89-52(4)97)78(67(104)57(45-92)117-81)124-83-72(109)69(106)66(103)61(121-83)50-116-87(86(113)114)43-55(99)63(88-51(3)96)79(126-87)65(102)56(100)44-91/h19-20,39,41,53-61,63-85,91-95,98-100,102-112H,5-18,21-38,40,42-50H2,1-4H3,(H,88,96)(H,89,97)(H,90,101)(H,113,114)/b20-19-,41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77-,78+,79+,80-,81-,82+,83-,84-,85+,87+/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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1773.10
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
11.12
Molar Refractivity
468.15
Admin
Created at
-
Updated at
26th Jul 2021