Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AF01
Formula
Exact Mass
Calculate m/z
1695.893102
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)
JLRIZQIIBXCJPP-GPLJUUTQSA-N
InChi (Click to copy)
InChI=1S/C77H137N3O37/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-43(89)42(79-51(92)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)40-106-72-61(100)59(98)65(49(37-85)110-72)112-73-62(101)60(99)66(50(38-86)111-73)113-74-63(102)69(57(96)47(35-83)108-74)115-71-54(78-41(3)88)67(56(95)46(34-82)107-71)114-75-64(103)70(58(97)48(36-84)109-75)117-77(76(104)105)32-44(90)53(80-52(93)39-87)68(116-77)55(94)45(91)33-81/h28,30,42-50,53-75,81-87,89-91,94-103H,4-27,29,31-40H2,1-3H3,(H,78,88)(H,79,92)(H,80,93)(H,104,105)/b30-28+/t42-,43+,44-,45+,46+,47+,48+,49+,50+,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@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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1611.53
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
6.70
Molar Refractivity
423.98
Admin
Created at
-
Updated at
26th Jul 2021