Structure Database (LMSD)
Common Name
GlcCer(d16:2(4E,6E)/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-glucosyl-4E,6E-hexadecasphingadienine
Synonyms
LM ID
LMSP0501AA64
Formula
Exact Mass
Calculate m/z
781.643169
Sum Composition
Abbrev Chains
GlcCer 16:2;O2/24:0
Status
Active
3D model of GlcCer(d16:2(4E,6E)/24:0)
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)
TZTFJNIWJIQUHR-AULSHRDDSA-N
InChi (Click to copy)
InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-14-12-10-8-6-4-2/h29,31,33,35,39-41,43-46,48-49,51-53H,3-28,30,32,34,36-38H2,1-2H3,(H,47,50)/b31-29+,35-33+/t39-,40+,41+,43+,44-,45+,46+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
865.40
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
12.08
Molar Refractivity
230.36
Admin
Created at
-
Updated at
26th Jul 2021