Structure Database (LMSD)

Common Name
PI-Cer(t20:0/26:0)
Systematic Name
N-(hexacosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030023
Formula
C52H104NO12P
Exact Mass
Calculate m/z
965.729617
Sum Composition
IPC 46:0;O3
Abbrev Chains
IPC 20:0;O3/26:0
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)
MPWLRUHDXQRDFI-FUHAHEMDSA-N
InChi (Click to copy)
InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(55)53-43(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)46(56)44(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46-52,54,56-61H,3-42H2,1-2H3,(H,53,55)(H,62,63)/t43-,44+,46-,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)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699095
SwissLipids ID
SLM:000508979

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 1
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1029.47
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 13.80
Molar Refractivity 271.00

Admin

Created at
-
Updated at
16th Aug 2021