Structure Database (LMSD)
Systematic Name
NeuAcα2-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AH01
Formula
Exact Mass
Calculate m/z
1517.845362
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UHPUWFPHPLVSQF-FHTGNLGZSA-N
InChi (Click to copy)
InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(82)42(74-50(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-96-67-58(91)56(89)61(48(37-78)99-67)101-68-59(92)57(90)62(49(38-79)100-68)102-69-60(93)65(55(88)47(36-77)98-69)103-66-52(73-41(4)81)64(54(87)46(35-76)97-66)105-71(70(94)95)33-44(83)51(72-40(3)80)63(104-71)53(86)45(84)34-75/h29,31,42-49,51-69,75-79,82-84,86-93H,5-28,30,32-39H2,1-4H3,(H,72,80)(H,73,81)(H,74,85)(H,94,95)/b31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,61+,62-,63+,64+,65-,66-,67+,68-,69+,71-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[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
References
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1467.35
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
7.91
Molar Refractivity
386.39
Admin
Created at
-
Updated at
26th Jul 2021