Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02040029
Common Nameω-linoleoyloxy-Cer(d18:1/29:0)
Systematic NameN-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-sphing-4E-enine
SynonymsCer[EOS]; N-(29-linoleoyloxy-nonacosanoyl)-sphing-4E-enine;
Cer(d18:1/29:0;18:2(9Z,12Z))
Exact Mass
997.9401 (neutral)    Calculate m/z:
FormulaC65H123NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyNKYNHBAIJPBFLC-KAICBSMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C65H123NO5/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-18-20-22-24-26-28-31-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h11,13,17,30,53,57,62-63,67-68H,3-10,12,14-16,18-29,31-52,54-56,58-61H2,1-2H3,(H,66,69)/b13-11-,30-17-,57-53+/t62-,63+/m0/s1
Click to highlight InChI
SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
ReferencesFrom J. Wray
Calculated physicochemical properties (?):
 Heavy Atoms71Rings0Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume
1174.81Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP21.11Molar
Refractivity
312.22