Structure Database (LMSD)

Common Name
PI-Cer(d20:0/22:0)
Systematic Name
N-(docosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030027
Formula
C48H96NO11P
Exact Mass
Calculate m/z
893.672102
Sum Composition
IPC 42:0;O2
Abbrev Chains
IPC 20:0;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)
LBXHERMJNLUPOE-LOTZUYGHSA-N
InChi (Click to copy)
InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(51)49-40(39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56)41(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,43-,44-,45+,46+,47+,48-/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)CCCCCCCCCCCCCCCCCCCCC)[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
70699099
SwissLipids ID
SLM:000508956

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 951.48
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 12.98
Molar Refractivity 250.63

Admin

Created at
-
Updated at
16th Aug 2021