Structure database (LMSD)

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LM IDLMSP03030013
Common NamePI-Cer(t18:0/18:0)
Systematic NameN-(octadecanoyl)-4R-hydroxysphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
825.5731 (neutral)    Calculate m/z:
FormulaC42H84NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 36:0;O3
Abbrev ChainsIPC 18:0;O3/18:0
PubChem CID70699086
SWISSLIPIDS IDSLM:000508933
InChIKeyAIHGLHCMQQPRQQ-TVZOHRITSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C42H84NO12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(45)43-33(32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51)36(46)34(44)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36-42,44,46-51H,3-32H2,1-2H3,(H,43,45)(H,52,53)/t33-,34+,36-,37-,38-,39+,40+,41+,42-/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)CCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings1Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
856.47Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP9.90Molar
Refractivity
224.83