Structure Database (LMSD)

Common Name
PI-Cer(d18:0/16:0(2OH))
Systematic Name
N-(2-hydroxyhexadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030030
Formula
C40H80NO12P
Exact Mass
Calculate m/z
797.541817
Sum Composition
IPC 34:0;O3
Abbrev Chains
IPC 18:0;O2/16:0;O
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)
SKYUXNHNWBKJCL-JHHVHFEJSA-N
InChi (Click to copy)
InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(42)31(30-52-54(50,51)53-39-37(47)35(45)34(44)36(46)38(39)48)41-40(49)33(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-39,42-48H,3-30H2,1-2H3,(H,41,49)(H,50,51)/t31-,32+,33?,34-,35-,36+,37+,38+,39-/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)C(O)CCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699102
SwissLipids ID
SLM:000508924

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 821.87
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 9.12
Molar Refractivity 215.60

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Created at
-
Updated at
16th Aug 2021