Structure Database (LMSD)

Common Name
PI-Cer(d20:0/18:0)
Systematic Name
N-(octadecanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030025
Formula
C44H88NO11P
Exact Mass
Calculate m/z
837.609502
Sum Composition
IPC 38:0;O2
Abbrev Chains
IPC 20:0;O2/18:0
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)
IXGYUQHOSFWETL-MJFIMMJPSA-N
InChi (Click to copy)
InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(46)36(35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52)45-38(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/t36-,37+,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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699097
SwissLipids ID
SLM:000508954

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 882.28
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 11.42
Molar Refractivity 232.16

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Created at
-
Updated at
16th Aug 2021