Structure Database (LMSD)

Common Name
PI-Cer(t20:0/18:0)
Systematic Name
N-(octadecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms
LM ID
LMSP03030019
Status
Active
Exact Mass
Calculate m/z
853.604417
Formula
Abbrev
Abbrev Chains
IPC 20:0;O3/18:0


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
LBZGBNQAXHYKTO-UDWPBKSGSA-N
InChi (Click to copy)
InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(47)45-35(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)38(48)36(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38-44,46,48-53H,3-34H2,1-2H3,(H,45,47)(H,54,55)/t35-,36+,38-,39-,40-,41+,42+,43+,44-/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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

References

Reference
Mass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae
Xue Li Guan, Markus R. Wenk
Yeast,23(6), 465-477, (2006)

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

Other Databases

PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 891.07
Topological Polar Surface Area 226.47
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 10.68
Molar Refractivity 234.06

Admin

Created at
-
Updated at
16th Aug 2021