Structure Database (LMSD)
Common Name
GlcCer(d18:1/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
- C18:1 GlcCer
LM ID
LMSP0501AA27
Formula
Exact Mass
Calculate m/z
725.580569
Sum Composition
Abbrev Chains
GlcCer 18:1;O2/18:1
Status
Active
3D model of GlcCer(d18:1/18:1(9Z))
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)
MVGFIPNJBNBHNC-HVFXMTMESA-N
InChi (Click to copy)
InChI=1S/C42H79NO8/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/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/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)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
796.20
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
8
logP
10.52
Molar Refractivity
211.89
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021