Structure Database (LMSD)
Common Name
DAT(16:0/23:0(2Me[R],3OH[R],4Me[S],6Me[S]))
Systematic Name
2-O-hexadecanoyl-3-O-(2R,4S,6S-trimethyl-3R-hydroxy-tricosanoyl)-α,α-trehalose
Synonyms
LM ID
LMSL03000002
Formula
Exact Mass
Calculate m/z
974.72696
Status
Active (generated by computational methods)
3D model of DAT(16:0/23:0(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
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#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
Mycobacterium tuberculosis
(#1773)
Actinomycetes
(#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
String Representations
InChiKey (Click to copy)
YFGJNNKMVUDTNG-HBBBRREQSA-N
InChi (Click to copy)
InChI=1S/C54H102O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-39(3)36-40(4)45(58)41(5)52(63)67-50-47(60)43(38-56)65-54(68-53-49(62)48(61)46(59)42(37-55)64-53)51(50)66-44(57)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h39-43,45-51,53-56,58-62H,6-38H2,1-5H3/t39-,40-,41+,42+,43+,45+,46+,47+,48-,49+,50-,51+,53+,54+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H]([C@@H](C)C(=O)O[C@H]1[C@@H]([C@@H](CO)O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
2
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1035.82
Topological Polar Surface Area
226.04
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
14
logP
12.83
Molar Refractivity
270.95
Admin
Created at
-
Updated at
2nd May 2024