Structure Database (LMSD)
Common Name
Cerebroside E
Systematic Name
N-(2R-hydroxy-octadecanoyl)-1-β-glucosyl-9-methyl-pentadecasphing-4E,8E-dienine
Synonyms
LM ID
LMSP05010102
Formula
Exact Mass
Calculate m/z
713.544184
Sum Composition
Abbrev Chains
GlcCer 16:2;O2/18:0;O
Status
Active
3D model of Cerebroside E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DNLCQLXPBPKXTD-UGYAIEHASA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/CCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Hericium erinaceus
(#91752)
Agaricomycetes
(#155619)
A new cerebroside from the fruiting bodies of Hericium erinaceus and its applicability to cancer treatment.,
Bioorg Med Chem Lett, 2015
Bioorg Med Chem Lett, 2015
Pubmed ID:
26547693
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
1
Aromatic Rings
0
Rotatable Bonds
31
Van der Waals Molecular Volume
770.39
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
8.99
Molar Refractivity
204.56
Admin
Created at
21st May 2020
Updated at
17th Dec 2020