Structure Database (LMSD)

Common Name
PI-Cer(d18:0/18:0)
Systematic Name
N-(octadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030007
Status
Active
Exact Mass
Calculate m/z
809.578202
Formula
C42H84NO11P
Abbrev
IPC 36:0;O2
Abbrev Chains
IPC 18:0;O2/18:0
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]

String Representations

InChiKey (Click to copy)
JHXKGBXSGFIMDN-SUCBYGEVSA-N
InChi (Click to copy)
InChI=1S/C42H84NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50/h34-35,37-42,44,46-50H,3-33H2,1-2H3,(H,43,45)(H,51,52)/t34-,35+,37-,38-,39+,40+,41+,42-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Reference
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae
Xue Li Guan, Markus R. Wenk
Yeast,23(6), 465-477, (2006)

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

Other Databases

PubChem CID
70699080
SwissLipids ID
SLM:000508912

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 847.68
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 10.64
Molar Refractivity 222.93

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Created at
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Updated at
16th Aug 2021