Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0503AK08
Formula
Exact Mass
Calculate m/z
1673.001528
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)
DNPDYSPNCSSSND-BUHKWDLASA-N
InChi (Click to copy)
InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-70(103)66(99)73(56(46-88)110-78)113-81-71(104)67(100)72(57(47-89)111-81)112-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(116-79-68(101)64(97)60(93)49(3)106-79)75(63(96)55(45-87)109-82)115-80-69(102)65(98)61(94)53(43-85)108-80/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61+,62+,63+,64-,65+,66-,67-,68+,69-,70-,71-,72+,73-,74-,75+,76-,77+,78-,79-,80-,81+,82+/m1/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@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[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
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1645.72
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.23
Molar Refractivity
436.94
Admin
Created at
-
Updated at
26th Jul 2021