Structure Database (LMSD)
Common Name
DAT(19:0/23:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-O-nonadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tricosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000016
Formula
Exact Mass
Calculate m/z
1016.77391
Status
Active (generated by computational methods)
3D model of DAT(19:0/23:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
AEDDUGZQBSKFNG-QGONBMSCSA-N
InChi (Click to copy)
InChI=1S/C57H108O14/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-47(60)69-54-53(50(63)46(41-59)68-57(54)71-56-52(65)51(64)49(62)45(40-58)67-56)70-55(66)44(5)48(61)43(4)39-42(3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-46,48-54,56-59,61-65H,6-41H2,1-5H3/t42-,43-,44+,45+,46+,48+,49+,50+,51-,52+,53-,54+,56+,57+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)[C@H](C)[C@@H]([C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Asymmetric Total Synthesis and Structural Revision of DAT2, an Antigenic Glycolipid from Mycobacterium tuberculosis.,
Angew Chem Int Ed Engl, 2024
Angew Chem Int Ed Engl, 2024
Pubmed ID:
38456226
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
Lipidomic analyses of Mycobacterium tuberculosis based on accurate mass measurements and the novel "Mtb LipidDB".,
J Lipid Res, 2011
J Lipid Res, 2011
Pubmed ID:
21285232
DOI:
10.1194/jlr.M010363
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
71
Rings
2
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1087.72
Topological Polar Surface Area
226.04
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
14.00
Molar Refractivity
284.80
Admin
Created at
-
Updated at
2nd May 2024