Structure Database (LMSD)

Common Name
PI-Cer(t18:0/16:0(2OH))
Systematic Name
N-(2-hydroxyhexadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030036
Formula
C40H80NO13P
Exact Mass
Calculate m/z
813.536732
Sum Composition
IPC 34:0;O4
Abbrev Chains
IPC 18:0;O3/16:0;O
Status
Curated
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)
UNENUCDUUNZBGE-MLGSKPDOSA-N
InChi (Click to copy)
InChI=1S/C40H80NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(42)33(44)30(29-53-55(51,52)54-39-37(48)35(46)34(45)36(47)38(39)49)41-40(50)32(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-39,42-49H,3-29H2,1-2H3,(H,41,50)(H,51,52)/t30-,31+,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(C(O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
70699108
SwissLipids ID
SLM:000508945

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 830.66
Topological Polar Surface Area 246.70
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 8.38
Molar Refractivity 217.50

Admin

Created at
-
Updated at
16th Aug 2021