Structure Database (LMSD)

O HO P O O H OH O NH H HO HO OH OH OH
Common Name
PI-Cer(d20:0/26:0)
Systematic Name
N-(hexacosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030029
Formula
C52H104NO11P
Exact Mass
Calculate m/z
949.734702
Sum Composition
IPC 46:0;O2
Abbrev Chains
IPC 20:0;O2/26:0
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)
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

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

CHEBI ID
62696
PubChem CID
70699101
SwissLipids ID
SLM:000508958

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