Structure Database (LMSD)
Common Name
GlcCer(d14:2(4E,6E)/20:0)
Systematic Name
N-(eicosanoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA55
Formula
Exact Mass
Calculate m/z
697.549269
Sum Composition
Abbrev Chains
GlcCer 14:2;O2/20:0
Status
Active
3D model of GlcCer(d14:2(4E,6E)/20:0)
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
References
String Representations
InChiKey (Click to copy)
OUNKXINEFCMJJI-ISDVQJQMSA-N
InChi (Click to copy)
InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/b25-23+,29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
1
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
761.60
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
9.74
Molar Refractivity
202.66
Admin
Created at
-
Updated at
26th Jul 2021