Structure database (LMSD)

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LM IDLMSP03030015
Common NamePI-Cer(t18:0/22:0)
Systematic NameN-(docosanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
881.6357 (neutral)    Calculate m/z:
FormulaC46H92NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 40:0;O3
Abbrev ChainsIPC 18:0;O3/22:0
PubChem CID70699088
SWISSLIPIDS IDSLM:000508935
InChIKeyNHTVSVQNZOHQPS-MDYIARBFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H92NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(49)47-37(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)40(50)38(48)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40-46,48,50-55H,3-36H2,1-2H3,(H,47,49)(H,56,57)/t37-,38+,40-,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)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms60Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
925.67Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP11.46Molar
Refractivity
243.30