Structure Database (LMSD)

Common Name
PI-Cer(t18:0/20:0)
Systematic Name
N-(eicosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030014
Formula
C44H88NO12P
Exact Mass
Calculate m/z
853.604417
Sum Composition
IPC 38:0;O3
Abbrev Chains
IPC 18:0;O3/20:0
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)
RMQFEINHZRPOBB-UDWPBKSGSA-N
InChi (Click to copy)
InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(47)45-35(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)38(48)36(46)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-36,38-44,46,48-53H,3-34H2,1-2H3,(H,45,47)(H,54,55)/t35-,36+,38-,39-,40-,41+,42+,43+,44-/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)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699087
SwissLipids ID
SLM:000508934

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 891.07
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 10.68
Molar Refractivity 234.06

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Created at
-
Updated at
16th Aug 2021