Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP02040043
Common Nameω-linoleoyloxy-Cer(d19:1/29:0)
Systematic NameN-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-nonadecasphing-4E-enine
SynonymsCer[EOS]; N-(29-linoleoyloxy-nonacosanoyl)-nonadecasphing-4E-enine;
Cer(d19:1/29:0;18:2(9Z,12Z))
Exact Mass
1011.9558 (neutral)    Calculate m/z:
FormulaC66H125NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
AbbrevACer 66:3;O3
PubChem CID-
InChIKeyOKFIIMDCRKDAMV-FQYIUYQHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/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/CCCCCCCCCCCCCC
Click to highlight SMILES
StatusActive
CommentsSubmitted by J.Wray
Calculated physicochemical properties (?):
 Heavy Atoms72Rings0Aromatic Rings0Rotatable Bonds61
 van der Waals
Molecular Volume
1192.11Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP21.50Molar
Refractivity
316.84