Structure Database (LMSD)

Common Name
PI-Cer(d18:1/22:0)
Systematic Name
N-(docosanoyl)-sphing-4-enine-1-phospho-(1'-myo-inositol)
Synonyms
  • IPC(d18:1/22:0)
  • Ins-1-P-Cer(d18:1/22:0)
LM ID
LMSP03030001
Status
Active
Exact Mass
Calculate m/z
863.625152
Formula
Abbrev
Abbrev Chains
IPC 18:1;O2/22:0


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)
GQIAANOTSVRAES-CXERRGCFSA-N
InChi (Click to copy)
InChI=1S/C46H90NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(49)47-38(39(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54/h33,35,38-39,41-46,48,50-54H,3-32,34,36-37H2,1-2H3,(H,47,49)(H,55,56)/b35-33+/t38-,39+,41-,42-,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@](COP(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)(O)=O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 914.24
Topological Polar Surface Area 206.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 11.98
Molar Refractivity 241.30

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Created at
-
Updated at
16th Aug 2021