Structure Database (LMSD)

Common Name
PI-Cer(t20:0/20:0(2OH))
Systematic Name
N-(2-hydroxyeicosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030044
Formula
C46H92NO13P
Exact Mass
Calculate m/z
897.630632
Sum Composition
IPC 40:0;O4
Abbrev Chains
IPC 20:0;O3/20:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
POTDNOTUXIBXPB-SOFNFJKPSA-N
InChi (Click to copy)
InChI=1S/C46H92NO13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(49)46(56)47-36(35-59-61(57,58)60-45-43(54)41(52)40(51)42(53)44(45)55)39(50)37(48)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-45,48-55H,3-35H2,1-2H3,(H,47,56)(H,57,58)/t36-,37+,38?,39-,40-,41-,42+,43+,44+,45-/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(C(O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

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

Other Databases

PubChem CID
70699116
SwissLipids ID
SLM:000508989

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 934.46
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 10.72
Molar Refractivity 245.20

Admin

Created at
-
Updated at
16th Aug 2021