Structure Database (LMSD)
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AU05
Formula
Exact Mass
Calculate m/z
1443.906504
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)
USPNOESDKUOZAT-KANSWVEISA-N
InChi (Click to copy)
InChI=1S/C72H133NO27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(79)73-46(47(78)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-91-68-61(88)58(85)64(50(42-76)95-68)97-70-62(89)59(86)65(51(43-77)96-70)98-71-63(90)66(55(82)49(41-75)93-71)99-72-67(57(84)54(81)48(40-74)94-72)100-69-60(87)56(83)53(80)45(3)92-69/h36,38,45-51,53-72,74-78,80-90H,4-35,37,39-44H2,1-3H3,(H,73,79)/b38-36+/t45-,46+,47-,48-,49-,50-,51-,53-,54+,55+,56-,57+,58-,59-,60+,61-,62-,63-,64-,65+,66+,67-,68-,69-,70+,71-,72-/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]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
100
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1435.41
Topological Polar Surface Area
455.43
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
11.99
Molar Refractivity
380.52
Admin
Created at
-
Updated at
26th Jul 2021