Structure Database (LMSD)
Systematic Name
GlcNAcβ1-4Manβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0508AA06
Formula
Exact Mass
Calculate m/z
1204.853618
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WKTQYUCWGZXCCW-CCUYJRJHSA-N
InChi (Click to copy)
InChI=1S/C64H120N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)56(75)61(50(43-68)81-63)84-64-59(78)57(76)60(51(44-69)82-64)83-62-53(65-46(3)70)55(74)54(73)49(42-67)80-62/h38,40,47-51,53-64,67-69,71,73-78H,4-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b40-38+/t47-,48+,49+,50+,51+,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-,63+,64-/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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[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
References
Calculated Physicochemical Properties
Heavy Atoms
84
Rings
3
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1250.98
Topological Polar Surface Area
322.09
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
13.09
Molar Refractivity
331.89
Admin
Created at
-
Updated at
21st Jul 2021