Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601AF05
Formula
Exact Mass
Calculate m/z
1808.018302
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
OQTJNCIXWUCZIF-VHDBSWSASA-N
InChi (Click to copy)
InChI=1S/C85H153N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(100)87-50(51(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-114-80-69(108)67(106)73(57(45-93)118-80)120-81-70(109)68(107)74(58(46-94)119-81)121-82-71(110)77(65(104)55(43-91)116-82)123-79-62(86-49(3)96)75(64(103)54(42-90)115-79)122-83-72(111)78(66(105)56(44-92)117-83)125-85(84(112)113)40-52(98)61(88-60(101)47-95)76(124-85)63(102)53(99)41-89/h36,38,50-58,61-83,89-95,97-99,102-111H,4-35,37,39-48H2,1-3H3,(H,86,96)(H,87,100)(H,88,101)(H,112,113)/b38-36+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,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@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=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
125
Rings
6
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1749.93
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
9.82
Molar Refractivity
460.92
Admin
Created at
-
Updated at
26th Jul 2021