Structure Database (LMSD)
Common Name
GlcCer(t18:1(8Z)/18:0(2OH[S]))
Systematic Name
N-(2R-hydroxyoctadecanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
Synonyms
- 1-O-glucopyranosyl-2-N-2'-hydroxyoctadecanoyl-4-hydroxy-8-sphingenine
LM ID
LMSP05010043
Formula
Exact Mass
Calculate m/z
759.586049
Sum Composition
Abbrev Chains
GlcCer 18:1;O3/18:0;O
Status
Curated
3D model of GlcCer(t18:1(8Z)/18:0(2OH[S]))
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)
DLDMUIKKXYPPMP-HKJIKWIYSA-N
InChi (Click to copy)
InChI=1S/C42H81NO10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(46)41(51)43-33(32-52-42-40(50)39(49)38(48)36(31-44)53-42)37(47)34(45)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,33-40,42,44-50H,3-20,22,24-32H2,1-2H3,(H,43,51)/b23-21-/t33-,34+,35-,36+,37-,38+,39-,40+,42+/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)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@H](CCC/C=C\CCCCCCCCC)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
816.42
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
9.26
Molar Refractivity
215.79
Admin
Created at
-
Updated at
11th Sep 2021