Structure Database (LMSD)
Common Name
GlcCer(d18:1/22:0)
Systematic Name
N-(docosanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
- C22 GlcCer
LM ID
LMSP0501AA07
Formula
Exact Mass
Calculate m/z
783.658819
Sum Composition
Abbrev Chains
GlcCer 18:1;O2/22:0
Status
Active
3D model of GlcCer(d18:1/22:0)
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
Reactions
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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.
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String Representations
InChiKey (Click to copy)
YIGARKIIFOHVPF-CNUVFPMCSA-N
InChi (Click to copy)
InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
868.04
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
12.30
Molar Refractivity
230.45
Admin
Created at
-
Updated at
26th Jul 2021