Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03030040
Common NamePI-Cer(t18:0/24:0(2OH))
Systematic NameN-(2-hydroxytetracosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
925.6619 (neutral)    Calculate m/z:
FormulaC48H96NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 42:0;O4
Abbrev ChainsIPC 18:0;O3/24:0;O
PubChem CID70699112
SWISSLIPIDS IDSLM:000508949
InChIKeyWHEIQLYBLPWARO-IFKLKGBHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/t38-,39+,40?,41-,42-,43-,44+,45+,46+,47-/m0/s1
Click to highlight InChI
SMILES
[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)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings1Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
969.06Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP11.50Molar
Refractivity
254.43