Structure Database (LMSD)

Common Name
PI-Cer(t20:0/20:0)
Systematic Name
N-(eicosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030020
Formula
C46H92NO12P
Exact Mass
Calculate m/z
881.635717
Sum Composition
IPC 40:0;O3
Abbrev Chains
IPC 20:0;O3/20:0
Status
Curated
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)
IOUWGWJERFMYPZ-MDYIARBFSA-N
InChi (Click to copy)
InChI=1S/C46H92NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-39(49)47-37(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)40(50)38(48)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h37-38,40-46,48,50-55H,3-36H2,1-2H3,(H,47,49)(H,56,57)/t37-,38+,40-,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)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699092
SwissLipids ID
SLM:000508976

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 925.67
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 11.46
Molar Refractivity 243.30

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Created at
-
Updated at
16th Aug 2021