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
Main
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
References
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