Structure Database (LMSD)
Common Name
PI-Cer(d20:0/26:0)
Systematic Name
N-(hexacosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030029
Formula
Exact Mass
Calculate m/z
949.734702
Sum Composition
Abbrev Chains
IPC 20:0;O2/26:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of PI-Cer(d20:0/26:0)
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)
HEMBZZZIBPHUNE-OSOATLSDSA-N
InChi (Click to copy)
InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47-,48-,49+,50+,51+,52-/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(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
1
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1020.68
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
14.54
Molar Refractivity
269.10
Admin
Created at
-
Updated at
16th Aug 2021