Structure Database (LMSD)

Common Name
PI-Cer(t20:0/22:0)
Systematic Name
N-(docosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030021
Formula
C48H96NO12P
Exact Mass
Calculate m/z
909.667017
Sum Composition
IPC 42:0;O3
Abbrev Chains
IPC 20:0;O3/22:0
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)
AQQFWMGWPPMQGV-UNBICIHQSA-N
InChi (Click to copy)
InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/t39-,40+,42-,43-,44-,45+,46+,47+,48-/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)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699093
SwissLipids ID
SLM:000508977

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 960.27
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 12.24
Molar Refractivity 252.53

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Created at
-
Updated at
16th Aug 2021