Structure Database (LMSD)

Common Name
PI-Cer(d18:0/24:0(2OH))
Systematic Name
N-(2-hydroxytetracosanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030034
Formula
C48H96NO12P
Exact Mass
Calculate m/z
909.667017
Sum Composition
IPC 42:0;O3
Abbrev Chains
IPC 18:0;O2/24:0;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)
VNKKSGSHXRHPDZ-BLOZUOMESA-N
InChi (Click to copy)
InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/t39-,40+,41?,42-,43-,44+,45+,46+,47-/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)C(O)CCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699106
SwissLipids ID
SLM:000508928

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