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
Main
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
References
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