Structure database (LMSD)

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LM IDLMSP03030049
Common NamePI-Cer(d20:0/18:0(2OH))
Systematic NameN-(2-hydroxyoctadecanoyl)-eicosasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
853.6044 (neutral)    Calculate m/z:
FormulaC44H88NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
AbbrevIPC 38:0;O3
Abbrev ChainsIPC 20:0;O2/18:0;O
PubChem CID70699121
SWISSLIPIDS IDSLM:000508967
InChIKeyACYXVYFLWWPNMG-KIAQHEIPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-36(46)35(34-56-58(54,55)57-43-41(51)39(49)38(48)40(50)42(43)52)45-44(53)37(47)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35-43,46-52H,3-34H2,1-2H3,(H,45,53)(H,54,55)/t35-,36+,37?,38-,39-,40+,41+,42+,43-/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(C(O)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings1Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
891.07Topological Polar
Surface Area
226.47Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
13
 logP10.68Molar
Refractivity
234.06