Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02040054
Common Nameω-linoleoyloxy-Cer(d20:1/30:0)
Systematic NameN-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-eicosasphing-4E-enine
SynonymsCer[EOS]; N-(30-linoleoyloxy-triacontanoyl)-eicosasphing-4E-enine;
Cer(d20:1/30:0;18:2(9Z,12Z))
Exact Mass
1039.9871 (neutral)    Calculate m/z:
FormulaC68H129NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
AbbrevACer 68:3;O3
PubChem CID-
InChIKeyFHDIRTQJXWPQMK-HHCBPEIZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-28-26-24-22-20-19-21-23-25-27-29-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,56,60,65-66,70-71H,3-11,13,15-17,19-32,34-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-12-,33-18-,60-56+/t65-,66+/m0/s1
Click to highlight InChI
SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
CommentsSubmitted by J.Wray
Calculated physicochemical properties (?):
 Heavy Atoms74Rings0Aromatic Rings0Rotatable Bonds63
 van der Waals
Molecular Volume
1226.71Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP22.28Molar
Refractivity
326.07