Structure Database (LMSD)
Common Name
GlcCer(d14:1(4E)/20:0(2OH))
Systematic Name
N-(2-hydroxy-eicosanoyl)-1-β-glucosyl-tetradecasphing-4-enine
Synonyms
LM ID
LMSP0501AA65
Formula
Exact Mass
Calculate m/z
715.559834
Sum Composition
Abbrev Chains
GlcCer 14:1;O2/20:0;O
Status
Active
3D model of GlcCer(d14:1(4E)/20:0(2OH))
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)
YYILQTLJZBSOCA-QBZFBHFLSA-N
InChi (Click to copy)
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-34(44)39(48)41-32(33(43)28-26-24-22-20-12-10-8-6-4-2)31-49-40-38(47)37(46)36(45)35(30-42)50-40/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+/t32-,33+,34?,35+,36+,37-,38+,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(C(O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
773.03
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
9
logP
9.22
Molar Refractivity
204.65
Admin
Created at
-
Updated at
26th Jul 2021