Structure database (LMSD)

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LM IDLMSP03030026
Common NamePI-Cer(d20:0/20:0)
Systematic NameN-(eicosanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
865.6408 (neutral)    Calculate m/z:
FormulaC46H92NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 40:0;O2
Abbrev ChainsIPC 20:0;O2/20:0
PubChem CID70699098
SWISSLIPIDS IDSLM:000508955
InChIKeyKDXDRRUZOOWHCV-QNNODMADSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H92NO11P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(49)47-38(37-57-59(55,56)58-46-44(53)42(51)41(50)43(52)45(46)54)39(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,41-46,48,50-54H,3-37H2,1-2H3,(H,47,49)(H,55,56)/t38-,39+,41-,42-,43+,44+,45+,46-/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)CCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
916.88Topological Polar
Surface Area
206.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
12
 logP12.20Molar
Refractivity
241.40