Structure database (LMSD)

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LM IDLMSP03030030
Common NamePI-Cer(d18:0/16:0(2OH))
Systematic NameN-(2-hydroxyhexadecanoyl)-sphinganine-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;O2/16:0;O
PubChem CID70699102
SWISSLIPIDS IDSLM:000508924
InChIKeySKYUXNHNWBKJCL-JHHVHFEJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(42)31(30-52-54(50,51)53-39-37(47)35(45)34(44)36(46)38(39)48)41-40(49)33(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-39,42-48H,3-30H2,1-2H3,(H,41,49)(H,50,51)/t31-,32+,33?,34-,35-,36+,37+,38+,39-/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)C(O)CCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC
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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