Secondary metabolite: Cerebroside E Summary Molecular formula: C40H75NO9
SMILES: CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/CCCCCC)C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI: InChI=1S/C40H75NO9/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-23-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-20-22-26-31(3)25-21-9-7-5-2/h24,26-27,32-38,40,42-47H,4-23,25,28-30H2,1-3H3,(H,41,48)/b27-24+,31-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 InChIKey: DNLCQLXPBPKXTD-UGYAIEHASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Fatty Acyls
Sub class: Fatty acyl glycosides
Synonymous chemical names: cerebroside e
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 714.04 Log P RDKit 6.13 Topological polar surface area (Å2 ) RDKit 168.94 Number of hydrogen bond acceptors RDKit 9 Number of hydrogen bond donors RDKit 7 Number of carbon atoms RDKit 40 Number of heavy atoms RDKit 50 Number of heteroatoms RDKit 10 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 8 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 35 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.88 Shape complexity RDKit 0.88 Number of rotatable bonds SwissADME 32 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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