Structure Database (LMSD)
Common Name
alpha,alpha'-Trehalose 6,6'-bismycolate
Systematic Name
6-O-[3-hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranosyl 6-O-[3-hydroxy-2-tetradecyloctadec-11E-enoyl]-α-D-glucopyranoside
Synonyms
LM ID
LMFA01160002
Formula
Exact Mass
Calculate m/z
1295.034875
Sum Composition
Status
Active
3D model of alpha,alpha'-Trehalose 6,6'-bismycolate
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)
VTTNQXWXPJHFRB-KFCDKCKESA-N
InChi (Click to copy)
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75+,76+/m1/s1
SMILES (Click to copy)
O(C[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC)C(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
91
Rings
2
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1419.93
Topological Polar Surface Area
246.27
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
20.36
Molar Refractivity
374.31
Admin
Created at
-
Updated at
13th Sep 2021