Structure Database (LMSD)

Common Name
PI-Cer(t20:0/24:0)
Systematic Name
N-(tetracosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030022
Formula
C50H100NO12P
Exact Mass
Calculate m/z
937.698317
Sum Composition
IPC 44:0;O3
Abbrev Chains
IPC 20:0;O3/24:0
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)
JGILWIDXZSKLRW-UQQZGOFLSA-N
InChi (Click to copy)
InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42+,44-,45-,46-,47+,48+,49+,50-/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)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699094
SwissLipids ID
SLM:000508978

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 1
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 994.87
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 13.02
Molar Refractivity 261.77

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Created at
-
Updated at
16th Aug 2021