Structure Database (LMSD)

NH HO HO OH OH OH H O O P HO O O OH H
Common Name
PI-Cer(d18:1/22:0)
Systematic Name
N-(docosanoyl)-sphing-4-enine-1-phospho-(1'-myo-inositol)
Synonyms
  • IPC(d18:1/22:0)
  • Ins-1-P-Cer(d18:1/22:0)
LM ID
LMSP03030001
Formula
C46H90NO11P
Exact Mass
Calculate m/z
863.625152
Sum Composition
IPC 40:1;O2
Abbrev Chains
IPC 18:1;O2/22:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]

String Representations

InChiKey (Click to copy)
GQIAANOTSVRAES-CXERRGCFSA-N
InChi (Click to copy)
InChI=1S/C46H90NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h33,35,38-39,41-46,48,50-54H,3-32,34,36-37H2,1-2H3,(H,47,49)(H,55,56)/b35-33+/t38-,39+,41-,42-,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@](COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
9547204

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 914.24
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 11.98
Molar Refractivity 241.30

Admin

Created at
-
Updated at
16th Aug 2021