Structure Database (LMSD)
Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AN02
Formula
Exact Mass
Calculate m/z
1416.834068
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)
QOLCBLRNFWAQPY-SBIPQXQNSA-N
InChi (Click to copy)
InChI=1S/C68H124N2O28/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(77)70-41(42(76)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-89-65-59(87)56(84)62(46(37-74)94-65)97-68-60(88)63(98-67-58(86)55(83)51(79)44(35-72)92-67)52(80)47(95-68)39-90-64-49(69-40(3)75)53(81)61(45(36-73)93-64)96-66-57(85)54(82)50(78)43(34-71)91-66/h30,32,41-47,49-68,71-74,76,78-88H,4-29,31,33-39H2,1-3H3,(H,69,75)(H,70,77)/b32-30+/t41-,42+,43+,44+,45+,46+,47+,49+,50-,51-,52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65+,66-,67+,68-/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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
98
Rings
5
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1383.36
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.05
Molar Refractivity
366.32
Admin
Created at
-
Updated at
26th Jul 2021