Structure Database (LMSD)
Common Name
GlcCer(d18:0/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-1-β-glucosyl-sphinganine
Synonyms
- C18:1DH GlcCer
LM ID
LMSP0501AA29
Formula
Exact Mass
Calculate m/z
727.596219
Sum Composition
Abbrev Chains
GlcCer 18:0;O2/18:1
Status
Active
3D model of GlcCer(d18:0/18:1(9Z))
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
String Representations
InChiKey (Click to copy)
ZYLKWFDDNNHLLH-CIWJEGPPSA-N
InChi (Click to copy)
InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35-37,39-42,44-45,47-49H,3-16,19-34H2,1-2H3,(H,43,46)/b18-17-/t35-,36+,37+,39+,40-,41+,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(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
798.84
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
10.74
Molar Refractivity
211.98
Admin
Created at
-
Updated at
26th Jul 2021