Structure Database (LMSD)
Common Name
PI-Cer(d20:1/16:0)
Systematic Name
N-(hexadecanoyl)-eicosasphing-4E-enine-1-phospho-(1'-myo-inositol)
Synonyms
- IPC(d20:1/16:0)
LM ID
LMSP03030154
Formula
Exact Mass
Calculate m/z
807.562551
Sum Composition
Abbrev Chains
IPC 20:1;O2/16:0
Status
Curated
3D model of PI-Cer(d20:1/16:0)
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)
ARKMGVJZBMJGRQ-LSQDXAMISA-N
InChi (Click to copy)
InChI=1S/C42H82NO11P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(44)34(33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50)43-36(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h29,31,34-35,37-42,44,46-50H,3-28,30,32-33H2,1-2H3,(H,43,45)(H,51,52)/b31-29+/t34-,35+,37-,38-,39+,40+,41+,42-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
845.04
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
10.42
Molar Refractivity
222.83
Admin
Created at
-
Updated at
5th Nov 2024