Structure database (LMSD)

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LM IDLMSP03030008
Common NamePI-Cer(d18:0/20:0)
Systematic NameN-(eicosanoyl)-sphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
837.6095 (neutral)    Calculate m/z:
FormulaC44H88NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 38:0;O2
Abbrev ChainsIPC 18:0;O2/20:0
PubChem CID70699081
SWISSLIPIDS IDSLM:000508913
InChIKeyMGOSIQPUTOHGQS-MJFIMMJPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H88NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(47)45-36(37(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)35-55-57(53,54)56-44-42(51)40(49)39(48)41(50)43(44)52/h36-37,39-44,46,48-52H,3-35H2,1-2H3,(H,45,47)(H,53,54)/t36-,37+,39-,40-,41+,42+,43+,44-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
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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 Atoms57Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
882.28Topological Polar
Surface Area
206.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP11.42Molar
Refractivity
232.16