Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03030039
Common NamePI-Cer(t18:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
897.6306 (neutral)    Calculate m/z:
FormulaC46H92NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 40:0;O4
Abbrev ChainsIPC 18:0;O3/22:0;O
PubChem CID70699111
SWISSLIPIDS IDSLM:000508948
InChIKeyHFXFWYSRXWDRDD-SOFNFJKPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H92NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(49)46(56)47-36(35-59-61(57,58)60-45-43(54)41(52)40(51)42(53)44(45)55)39(50)37(48)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-45,48-55H,3-35H2,1-2H3,(H,47,56)(H,57,58)/t36-,37+,38?,39-,40-,41-,42+,43+,44+,45-/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)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
934.46Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP10.72Molar
Refractivity
245.20