Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0503AI06
Formula
Exact Mass
Calculate m/z
1512.964353
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)
FHBPGIVOZRTYRJ-PSMJOZGKSA-N
InChi (Click to copy)
InChI=1S/C76H140N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(85)78-50(51(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-96-73-66(94)63(91)69(54(45-81)100-73)103-75-67(95)64(92)68(55(46-82)101-75)102-72-57(77-49(4)83)70(60(88)53(44-80)98-72)104-76-71(62(90)59(87)52(43-79)99-76)105-74-65(93)61(89)58(86)48(3)97-74/h39,41,48,50-55,57-76,79-82,84,86-95H,5-38,40,42-47H2,1-4H3,(H,77,83)(H,78,85)/b41-39+/t48-,50+,51-,52-,53-,54-,55-,57-,58-,59+,60+,61-,62+,63-,64-,65+,66-,67-,68+,69-,70-,71-,72+,73-,74-,75+,76+/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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1512.97
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
12.91
Molar Refractivity
401.35
Admin
Created at
-
Updated at
26th Jul 2021