Structure database (LMSD)

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LM IDLMSP02010025
Common NameCer(d18:2/18:1)
Systematic NameN-(9Z-octadecenoyl)-4E,14Z-sphingadienine
SynonymsCer[NS]
Exact Mass
561.5121 (neutral)    Calculate m/z:
FormulaC36H67NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931119
InChIKeyLEFOTTLPBREMDN-UBZMXJSBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33
-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39
H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,18-17-,31-29+/t34-,35+/m0/
s1
SMILES[C@](CO)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds30
 van der Waals
Molecular Volume
658.17Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP10.75Molar
Refractivity
176.11