Structure database (LMSD)

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LM IDLMSP03030033
Common NamePI-Cer(d18:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-sphinganine-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;O2/22:0;O
PubChem CID70699105
SWISSLIPIDS IDSLM:000508927
InChIKeyNXDXBIFYFSSJDX-BIDVXESVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H92NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(49)46(55)47-37(38(48)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)36-58-60(56,57)59-45-43(53)41(51)40(50)42(52)44(45)54/h37-45,48-54H,3-36H2,1-2H3,(H,47,55)(H,56,57)/t37-,38+,39?,40-,41-,42+,43+,44+,45-/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)C(O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC
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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