Structure Database (LMSD)

P H NH O OH H O O HO O HO HO OH OH OH
Common Name
PI-Cer(d20:0/20:0)
Systematic Name
N-(eicosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030026
Formula
C46H92NO11P
Exact Mass
Calculate m/z
865.640802
Sum Composition
IPC 40:0;O2
Abbrev Chains
IPC 20:0;O2/20:0
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)
KDXDRRUZOOWHCV-QNNODMADSA-N
InChi (Click to copy)
InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(49)47-38(37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54)39(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/t38-,39+,41-,42-,43+,44+,45+,46-/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)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae.,
Yeast, 2006
Pubmed ID: 16652392

Other Databases

PubChem CID
70699098
SwissLipids ID
SLM:000508955

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 916.88
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 12.20
Molar Refractivity 241.40

Admin

Created at
-
Updated at
16th Aug 2021