Structure Database (LMSD)
Systematic Name
Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506AM01
Formula
Exact Mass
Calculate m/z
1591.882142
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)
MLKDCULSGWOVTA-HPGWMNDDSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(85)42(77-50(86)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-99-71-62(96)59(93)67(47(36-81)104-71)109-74-64(98)68(110-72-61(95)58(92)54(88)45(34-79)102-72)55(89)49(106-74)39-100-69-52(76-41(4)84)57(91)65(46(35-80)103-69)108-73-63(97)60(94)66(48(37-82)105-73)107-70-51(75-40(3)83)56(90)53(87)44(33-78)101-70/h29,31,42-49,51-74,78-82,85,87-98H,5-28,30,32-39H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/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+,70-,71+,72+,73-,74-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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
110
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1527.11
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
7.95
Molar Refractivity
404.36
Admin
Created at
-
Updated at
26th Jul 2021