Structure Database (LMSD)

Common Name
PI-Cer(t20:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030045
Formula
C48H96NO13P
Exact Mass
Calculate m/z
925.661932
Sum Composition
IPC 42:0;O4
Abbrev Chains
IPC 20:0;O3/22:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
JDOXXSAJOJQDGV-IFKLKGBHSA-N
InChi (Click to copy)
InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39+,40?,41-,42-,43-,44+,45+,46+,47-/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(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699117
SwissLipids ID
SLM:000508990

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 969.06
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 11.50
Molar Refractivity 254.43

Admin

Created at
-
Updated at
16th Aug 2021