Structure database (LMSD)

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LM IDLMSP03030023
Common NamePI-Cer(t20:0/26:0)
Systematic NameN-(hexacosanoyl)-4R-hydroxyeicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
965.7296 (neutral)    Calculate m/z:
FormulaC52H104NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 46:0;O3
Abbrev ChainsIPC 20:0;O3/26:0
PubChem CID70699095
SWISSLIPIDS IDSLM:000508979
InChIKeyMPWLRUHDXQRDFI-FUHAHEMDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(55)53-43(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)46(56)44(54)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46-52,54,56-61H,3-42H2,1-2H3,(H,53,55)(H,62,63)/t43-,44+,46-,47-,48-,49+,50+,51+,52-/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)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms66Rings1Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
1029.47Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP13.80Molar
Refractivity
271.00