Structure Database (LMSD)
Common Name
PI-Cer(d20:0/22:0)
Systematic Name
N-(docosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030027
Formula
Exact Mass
Calculate m/z
893.672101
Sum Composition
Abbrev Chains
IPC 20:0;O2/22:0
Status
Curated
3D model of PI-Cer(d20:0/22:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Yeast, 2006
Pubmed ID:
16652392
DOI:
10.1002/yea.1362
String Representations
InChiKey (Click to copy)
LBXHERMJNLUPOE-LOTZUYGHSA-N
InChi (Click to copy)
InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(51)49-40(39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56)41(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/t40-,41+,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)CCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
951.48
Topological Polar Surface Area
206.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
12.98
Molar Refractivity
250.63
Admin
Created at
-
Updated at
16th Aug 2021