Structure Database (LMSD)
Common Name
Termitomycesphin A
Systematic Name
N-(2R-hydroxy-hexadecanoyl)-1-β-glucosyl-8-hydroxy,9-methylene-sphing-4E-enine
Synonyms
LM ID
LMSP05010118
Formula
Exact Mass
Calculate m/z
743.554749
Sum Composition
Abbrev Chains
GlcCer 19:2;O3/16:0;O
Status
Active
3D model of Termitomycesphin A
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)
OJWZQESYKTYPLG-RSPWGLAKSA-N
InChi (Click to copy)
InChI=1S/C41H77NO10/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/h24,27,32-39,41,43-49H,3-23,25-26,28-30H2,1-2H3,(H,42,50)/b27-24+/t32-,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
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
796.48
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
8.64
Molar Refractivity
211.08
Admin
Created at
-
Updated at
10th Feb 2021