Structure Database (LMSD)
Common Name
alpha,alpha'-Trehalose 6-mycolate
Systematic Name
6-O-[3-hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranosyl α-D-glucopyranoside
Synonyms
LM ID
LMFA01160001
Formula
Exact Mass
Calculate m/z
818.575545
Sum Composition
Status
Active
3D model of alpha,alpha'-Trehalose 6-mycolate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DIYJLQPZULMTGY-HNBCZZSGSA-N
InChi (Click to copy)
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
SMILES (Click to copy)
O(C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)C(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
2
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
854.03
Topological Polar Surface Area
219.97
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
13
logP
9.20
Molar Refractivity
224.51
Admin
Created at
-
Updated at
31st Aug 2021