Structure database (LMSD)

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LM IDLMSP03030012
Common NamePI-Cer(t18:0/16:0)
Systematic NameN-(hexadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
797.5418 (neutral)    Calculate m/z:
FormulaC40H80NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 34:0;O3
Abbrev ChainsIPC 18:0;O3/16:0
PubChem CID70699085
SWISSLIPIDS IDSLM:000508932
InChIKeyJMFVHCDWSIWIQH-SKKLWFJZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(43)41-31(30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49)34(44)32(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-40,42,44-49H,3-30H2,1-2H3,(H,41,43)(H,50,51)/t31-,32+,34-,35-,36-,37+,38+,39+,40-/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(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
821.87Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP9.12Molar
Refractivity
215.60