Structure Database (LMSD)
Common Name
PI-Cer(t20:0/14:0)
Systematic Name
N-(tetradecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol
Synonyms
- IPC(t20:0/14:0)
LM ID
LMSP03030153
Formula
Exact Mass
Calculate m/z
797.541817
Sum Composition
Abbrev Chains
IPC 20:0;O3/14:0
Status
Active
3D model of PI-Cer(t20:0/14:0)
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
String Representations
InChiKey (Click to copy)
AMKLSRNBVZZSCC-SKKLWFJZSA-N
InChi (Click to copy)
InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(42)34(44)31(41-33(43)29-27-25-23-21-18-14-12-10-8-6-4-2)30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49/h31-32,34-40,42,44-49H,3-30H2,1-2H3,(H,41,43)(H,50,51)/t31-,32+,34-,35-,36-,37+,38+,39+,40-/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
821.87
Topological Polar Surface Area
226.47
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
13
logP
9.12
Molar Refractivity
215.60
Admin
Created at
-
Updated at
5th Nov 2024