Structure database (LMSD)

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LM IDLMSP00000005
Common NameCer(m18:1(4E)/18:0)
Systematic NameN-(octadecanoyl)-1-deoxysphing-4-enine
SynonymsC18 1-deoxyCer
Exact Mass
549.5485 (neutral)    Calculate m/z:
FormulaC36H71NO2
CategorySphingolipids [SP]
Main ClassOther Sphingolipids [SP00]
Sub Class-
PubChem CID73242196
InChIKeyWKFFJTRQKXSEOH-UPWYEYIYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H71NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-36(39)37-34(3
)35(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,34-35,38H,4-29,31,33H2,1-
3H3,(H,37,39)/b32-30+/t34-,35+/m0/s1
SMILES[C@](C)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
654.66Topological Polar
Surface Area
49.33Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP11.94Molar
Refractivity
174.40