Structure Database (LMSD)

Common Name
PI-Cer(d18:0/18:0(2OH))
Systematic Name
N-(2-hydroxyoctadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030031
Formula
C42H84NO12P
Exact Mass
Calculate m/z
825.573117
Sum Composition
IPC 36:0;O3
Abbrev Chains
IPC 18:0;O2/18:0;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)
PDNCYWUXIHXMLH-FEVNUZHUSA-N
InChi (Click to copy)
InChI=1S/C42H84NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(45)42(51)43-33(34(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-56(52,53)55-41-39(49)37(47)36(46)38(48)40(41)50/h33-41,44-50H,3-32H2,1-2H3,(H,43,51)(H,52,53)/t33-,34+,35?,36-,37-,38+,39+,40+,41-/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)CCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
70699103
SwissLipids ID
SLM:000508925

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 856.47
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 9.90
Molar Refractivity 224.83

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Created at
-
Updated at
16th Aug 2021