Structure Database (LMSD)
Common Name
GlcCer(d18:1(8E)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-1-β-glucosyl-8E-octadecasphingenine
Synonyms
- 1-O-glucopyranosyl-2-N-2'-hydroxyheneicosanoyl-8E-sphingenine
LM ID
LMSP05010061
Formula
Exact Mass
Calculate m/z
785.638084
Sum Composition
Status
Active
3D model of GlcCer(d18:1(8E)/21:0(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)
DEEDVZGGOXNZAL-ZMJFANGPSA-N
InChi (Click to copy)
InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(49)44(53)46-37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)38(48)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,37-43,45,47-52H,3-22,24,26-36H2,1-2H3,(H,46,53)/b25-23+/t37-,38+,39+,40+,41+,42-,43+,45+/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)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Avena abyssinica
(#146529)
Magnoliopsida
(#3398)
Potential application of oat-derived ceramides in improving skin barrier function: Part 1. Isolation and structural characterization.,
J Chromatogr B Analyt Technol Biomed Life Sci, 2017
J Chromatogr B Analyt Technol Biomed Life Sci, 2017
Pubmed ID:
28950193
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
859.53
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
11.17
Molar Refractivity
227.74
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021