Structure Database (LMSD)
Common Name
Termitomycesphin E
Systematic Name
N-(2R-hydroxy-hexadecanoyl)-1-β-glucosyl-8-hydroxy,9-methyl-sphing-4E-enine
Synonyms
LM ID
LMSP05010100
Formula
Exact Mass
Calculate m/z
745.570399
Sum Composition
Status
Active
3D model of Termitomycesphin 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)
XDZZMBPLVSZPPN-KQYYMOEVSA-N
InChi (Click to copy)
InChI=1S/C41H79NO10/c1-4-6-8-10-12-13-14-15-16-18-20-22-28-35(46)40(50)42-32(30-51-41-39(49)38(48)37(47)36(29-43)52-41)34(45)27-24-23-26-33(44)31(3)25-21-19-17-11-9-7-5-2/h24,27,31-39,41,43-49H,4-23,25-26,28-30H2,1-3H3,(H,42,50)/b27-24+/t31?,32-,33?,34+,35+,36+,37+,38-,39+,41+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCC(O)C(C)CCCCCCCCC)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
Termitomyces albuminosus
(#79931)
Agaricomycetes
(#155619)
Neuritogenic cerebrosides from an edible Chinese mushroom. Part 2: Structures of two additional termitomycesphins and activity enhancement of an inactive cerebroside by hydroxylation.,
Bioorg Med Chem, 2001
Bioorg Med Chem, 2001
Pubmed ID:
11504654
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
799.12
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
8.72
Molar Refractivity
211.10
Admin
Created at
21st May 2020
Updated at
21st May 2020