Structure Database (LMSD)

Common Name
PI-Cer(t20:0/26:0(2OH))
Systematic Name
N-(2-hydroxyhexacosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030047
Formula
C52H104NO13P
Exact Mass
Calculate m/z
981.724532
Sum Composition
IPC 46:0;O4
Abbrev Chains
IPC 20:0;O3/26:0;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)
VFFDKDUQCPRSHU-AUTQLMBQSA-N
InChi (Click to copy)
InChI=1S/C52H104NO13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(55)52(62)53-42(41-65-67(63,64)66-51-49(60)47(58)46(57)48(59)50(51)61)45(56)43(54)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-51,54-61H,3-41H2,1-2H3,(H,53,62)(H,63,64)/t42-,43+,44?,45-,46-,47-,48+,49+,50+,51-/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)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699119
SwissLipids ID
SLM:000508992

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 1
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1038.26
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 13.06
Molar Refractivity 272.90

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Created at
-
Updated at
16th Aug 2021