Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506AV03
Formula
Exact Mass
Calculate m/z
1428.870453
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)
YJBULBOLJBRHCK-VVAMMWPVSA-N
InChi (Click to copy)
InChI=1S/C70H128N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50(79)72-44(45(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-90-67-59(87)57(85)62(49(40-76)95-67)96-69-61(89)65(55(83)48(39-75)93-69)99-70-60(88)64(54(82)47(38-74)94-70)98-66-51(71-43(4)77)63(53(81)46(37-73)92-66)97-68-58(86)56(84)52(80)42(3)91-68/h33,35,42,44-49,51-70,73-76,78,80-89H,5-32,34,36-41H2,1-4H3,(H,71,77)(H,72,79)/b35-33+/t42-,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-/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](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](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
99
Rings
5
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1409.17
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
10.57
Molar Refractivity
373.65
Admin
Created at
-
Updated at
26th Jul 2021