Structure Database (LMSD)
Common Name
PI-Cer(d20:1/14:0)
Systematic Name
N-(tetradecanoyl)-eicosasphing-4E-enine-1-phospho-(1'-myo-inositol)
Synonyms
- IPC(d20:1/14:0)
LM ID
LMSP03030151
Formula
Exact Mass
Calculate m/z
779.531252
Sum Composition
Abbrev Chains
IPC 20:1;O2/14:0
Status
Curated
3D model of PI-Cer(d20:1/14:0)
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)
ZHKZCSIHEYTUCH-BVWKKOEYSA-N
InChi (Click to copy)
InChI=1S/C40H78NO11P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-33(42)32(41-34(43)30-28-26-24-22-19-14-12-10-8-6-4-2)31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48/h27,29,32-33,35-40,42,44-48H,3-26,28,30-31H2,1-2H3,(H,41,43)(H,49,50)/b29-27+/t32-,33+,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=C/CCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
810.44
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
9.64
Molar Refractivity
213.60
Admin
Created at
-
Updated at
5th Nov 2024