Structure Database (LMSD)

Common Name
PI-Cer(d18:0/16:0)
Systematic Name
N-(hexadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030006
Formula
C40H80NO11P
Exact Mass
Calculate m/z
781.546901
Sum Composition
IPC 34:0;O2
Abbrev Chains
IPC 18:0;O2/16:0
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)
ZIRQNJUXZWGHLD-FLTMMBLOSA-N
InChi (Click to copy)
InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/t32-,33+,35-,36-,37+,38+,39+,40-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699079
SwissLipids ID
SLM:000508911

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 813.08
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 9.86
Molar Refractivity 213.69

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Created at
-
Updated at
16th Aug 2021