Structure database (LMSD)

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LM IDLMSP03030006
Common NamePI-Cer(d18:0/16:0)
Systematic NameN-(hexadecanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
781.5469 (neutral)    Calculate m/z:
FormulaC40H80NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 34:0;O2
Abbrev ChainsIPC 18:0;O2/16:0
PubChem CID70699079
SWISSLIPIDS IDSLM:000508911
InChIKeyZIRQNJUXZWGHLD-FLTMMBLOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H80NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(42)32(31-51-53(49,50)52-40-38(47)36(45)35(44)37(46)39(40)48)41-34(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,35-40,42,44-48H,3-31H2,1-2H3,(H,41,43)(H,49,50)/t32-,33+,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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings1Aromatic Rings0Rotatable Bonds35
 van der Waals
Molecular Volume
813.08Topological Polar
Surface Area
206.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP9.86Molar
Refractivity
213.69