Structure database (LMSD)

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LM IDLMSP03030043
Common NamePI-Cer(t20:0/18:0(2OH))
Systematic NameN-(2-hydroxyoctadecanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-
inositol)
Synonyms-
Exact Mass
869.5993 (neutral)    Calculate m/z:
FormulaC44H88NO13P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 38:0;O4
Abbrev ChainsIPC 20:0;O3/18:0;O
PubChem CID70699115
SWISSLIPIDS IDSLM:000508988
InChIKeyZJDRKKCHMHRPHA-HDOIFJRDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H88NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(46)37(48)34(33-57-59(55,56)58-43-41(52)39(50)38(49)40(51)42(43)53)45-44(54)36(47)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-43,46-53H,3-33H2,1-2H3,(H,45,54)(H,55,56)/t34-,35+,36?,37-,38-,39-,40+,41+,42+,43-/m0/s1
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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)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
ReferencesMass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae
Xue Li Guan, Markus R. Wenk
Yeast,23(6), 465-477, (2006)
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
899.86Topological Polar
Surface Area
246.70Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP9.94Molar
Refractivity
235.97