Structure Database (LMSD)
Common Name
GlcCer(d18:1(8Z)/25:0(2OH[R]))
Systematic Name
N-(2R-hydroxypentacosanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms
- 1-O-glucopyranosyl-2-N-2'-hydroxypentacosanoyl-8-sphingenine
LM ID
LMSP05010046
Formula
Exact Mass
Calculate m/z
857.695599
Sum Composition
Abbrev Chains
GlcCer 18:1;O3/25:1;O
Status
Active
3D model of GlcCer(d18:1(8Z)/25:0(2OH[R]))
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)
YWTIAAFQKDQDKK-VYHSCUCNSA-N
InChi (Click to copy)
InChI=1S/C49H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,41-47,49,51-56H,3-26,28,30-40H2,1-2H3,(H,50,57)/b29-27-/t41-,42+,43+,44+,45+,46-,47+,49+/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@H](O)CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C\CCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
1
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
937.52
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
11.99
Molar Refractivity
248.11
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Admin
Created at
-
Updated at
26th Jul 2021